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ASINEX-ZINC04386912

MMsINC code: MMs00331622

Type: Neutral
Formula: C24H25N3O3
SMILES:   Oc1ccc(cc1)C1C2C(N=C(C)C1C(=O)Nc1ncc(cc1)C)=CC(CC2=O)C
InChI:   InChI=1/C24H25N3O3/c1-13-4-9-20(25-12-13)27-24(30)21-15(3)26-18-10-14(2)11-19(29)23(18)22(21)16-5-7-17(28)8-6-16/h4-10,12,14,21-23,28H,11H2,1-3H3,(H,25,27,30)/t14-,21+,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -3.56844  SlogP: 4.01762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12661  Sterimol/B1: 3.65797  Sterimol/B2: 5.28829  Sterimol/B3: 5.30773
  Sterimol/B4: 5.9318  Sterimol/L: 17.5219 
 
 Surface and Volume Properties
  Accessible surface: 653.498  Positive charged surface: 427.818  Negative charged surface: 225.68  Volume: 388.625
  Hydrophobic surface: 501.46  Hydrophilic surface: 152.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00331624
ASINEX-ZINC04386912


MMs00331623
ASINEX-ZINC04386912