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NCID-ZINC05013100

 MMsINC code: MMs02428240
Type: Neutral
Formula: C20H23N3O2
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NCCCN(C)C)cc(C)c2N
InChI:   InChI=1/C20H23N3O2/c1-12-11-15(22-9-6-10-23(2)3)16-17(18(12)21)20(25)14-8-5-4-7-13(14)19(16)24/h4-5,7-8,11,22H,6,9-10,21H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -3.66247  SlogP: 2.71622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184089  Sterimol/B1: 1.969  Sterimol/B2: 2.91091  Sterimol/B3: 3.16748
  Sterimol/B4: 10.8658  Sterimol/L: 17.2462 
 
 Surface and Volume Properties
  Accessible surface: 604.478  Positive charged surface: 445.24  Negative charged surface: 159.238  Volume: 334
  Hydrophobic surface: 497.031  Hydrophilic surface: 107.447
 
 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


MMs02428241
NCID-ZINC05013100