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AURORAFEINCHEMIE-ZINC04084529

 MMsINC code: MMs00467828
Type: Neutral
Formula: C24H25N3O2
SMILES:   O=C1N2C(c3c1cccc3)c1[nH]c3c(c1CC2C(=O)NCCC(C)C)cccc3
InChI:   InChI=1/C24H25N3O2/c1-14(2)11-12-25-23(28)20-13-18-15-7-5-6-10-19(15)26-21(18)22-16-8-3-4-9-17(16)24(29)27(20)22/h3-10,14,20,22,26H,11-13H2,1-2H3,(H,25,28)/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -5.674  SlogP: 3.89557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936248  Sterimol/B1: 2.61573  Sterimol/B2: 3.68105  Sterimol/B3: 5.2123
  Sterimol/B4: 9.27055  Sterimol/L: 17.3834 
 
 Surface and Volume Properties
  Accessible surface: 667.611  Positive charged surface: 412.511  Negative charged surface: 249.958  Volume: 383.375
  Hydrophobic surface: 538.003  Hydrophilic surface: 129.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.