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ASINEX-ZINC00912737

 MMsINC code: MMs00216954
Type: Neutral
Formula: C25H23N3O3
SMILES:   O=C1C2=C(NC=3N(C)C(=O)N(C)C(=O)C=3C2c2ccc(cc2)C(C)C)c2c1cccc
2
InChI:   InChI=1/C25H23N3O3/c1-13(2)14-9-11-15(12-10-14)18-19-21(16-7-5-6-8-17(16)22(19)29)26-23-20(18)24(30)28(4)25(31)27(23)3/h5-13,18,26H,1-4H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.4921  SlogP: 3.8398  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189195  Sterimol/B1: 3.00567  Sterimol/B2: 4.16575  Sterimol/B3: 5.44809
  Sterimol/B4: 10.1401  Sterimol/L: 14.887 
 
 Surface and Volume Properties
  Accessible surface: 668.263  Positive charged surface: 447.714  Negative charged surface: 220.549  Volume: 393.125
  Hydrophobic surface: 525.243  Hydrophilic surface: 143.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.