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PUBCHEM-ZINC05115514

 MMsINC code: MMs03203443
Type: Neutral
Formula: C20H23N3O2
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NC)ccc2NCCCN(C)C
InChI:   InChI=1/C20H23N3O2/c1-21-15-9-10-16(22-11-6-12-23(2)3)18-17(15)19(24)13-7-4-5-8-14(13)20(18)25/h4-5,7-10,21-22H,6,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -3.57758  SlogP: 2.8673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199299  Sterimol/B1: 1.969  Sterimol/B2: 3.10267  Sterimol/B3: 3.15466
  Sterimol/B4: 11.083  Sterimol/L: 17.0288 
 
 Surface and Volume Properties
  Accessible surface: 613.929  Positive charged surface: 472.562  Negative charged surface: 141.368  Volume: 337.125
  Hydrophobic surface: 534.09  Hydrophilic surface: 79.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03203444
PUBCHEM-ZINC05115514