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CHEMDIV-ZINC06945851

 MMsINC code: MMs01067506
Type: Neutral
Formula: C20H27N3O
SMILES:   O=C(N1CCN(CC1)CC(C)=C)CCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H27N3O/c1-16(2)15-22-10-12-23(13-11-22)20(24)9-5-6-17-14-21-19-8-4-3-7-18(17)19/h3-4,7-8,14,21H,1,5-6,9-13,15H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -2.41999  SlogP: 3.21087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625244  Sterimol/B1: 3.5016  Sterimol/B2: 4.11889  Sterimol/B3: 4.93478
  Sterimol/B4: 5.34246  Sterimol/L: 19.4304 
 
 Surface and Volume Properties
  Accessible surface: 629.81  Positive charged surface: 446.003  Negative charged surface: 179.639  Volume: 345
  Hydrophobic surface: 515.732  Hydrophilic surface: 114.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01067507
CHEMDIV-ZINC06945851