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NCID-ZINC01620032

 MMsINC code: MMs02268328
Type: Neutral
Formula: C20H18N2O2
SMILES:   O=C1N(CCN)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C20H18N2O2/c21-9-10-22-19(23)17-15-11-5-1-2-6-12(11)16(18(17)20(22)24)14-8-4-3-7-13(14)15/h1-8,15-18H,9-10,21H2/t15-,16+,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.376 g/mol  logS: -3.05025  SlogP: 1.8373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194555  Sterimol/B1: 2.26599  Sterimol/B2: 3.33519  Sterimol/B3: 4.73842
  Sterimol/B4: 8.191  Sterimol/L: 14.4494 
 
 Surface and Volume Properties
  Accessible surface: 542.585  Positive charged surface: 331.987  Negative charged surface: 210.598  Volume: 300.25
  Hydrophobic surface: 405.385  Hydrophilic surface: 137.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02268329
NCID-ZINC01620032