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PUBCHEM-ZINC06545353

 MMsINC code: MMs03788820
Type: Neutral
Formula: C21H23N3O
SMILES:   O(C)c1ccccc1C(N1CCNCC1)c1cc2c(cc1)cncc2
InChI:   InChI=1/C21H23N3O/c1-25-20-5-3-2-4-19(20)21(24-12-10-22-11-13-24)17-6-7-18-15-23-9-8-16(18)14-17/h2-9,14-15,21-22H,10-13H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.435 g/mol  logS: -3.61013  SlogP: 3.3335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216399  Sterimol/B1: 2.32025  Sterimol/B2: 2.36907  Sterimol/B3: 5.76739
  Sterimol/B4: 9.3353  Sterimol/L: 14.3473 
 
 Surface and Volume Properties
  Accessible surface: 580.517  Positive charged surface: 444.881  Negative charged surface: 124.316  Volume: 338.625
  Hydrophobic surface: 531.258  Hydrophilic surface: 49.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03788821
PUBCHEM-ZINC06545353