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PUBCHEM-ZINC05840749

 MMsINC code: MMs03410637
Type: Neutral
Formula: C20H27N3O
SMILES:   O1C2=CC(N(CC)CC)C=CC2=Nc2c1cc(N(CC)CC)cc2
InChI:   InChI=1/C20H27N3O/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17/h9-15H,5-8H2,1-4H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -4.72012  SlogP: 4.1618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104995  Sterimol/B1: 2.17767  Sterimol/B2: 3.3002  Sterimol/B3: 5.65516
  Sterimol/B4: 6.71394  Sterimol/L: 16.8213 
 
 Surface and Volume Properties
  Accessible surface: 601.717  Positive charged surface: 422.838  Negative charged surface: 178.879  Volume: 343.5
  Hydrophobic surface: 461.938  Hydrophilic surface: 139.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03410638
PUBCHEM-ZINC05840749