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CHEMBRIDGE-ZINC00432507

 MMsINC code: MMs00613030
Type: Neutral
Formula: C21H21N3
SMILES:   n12c(nnc1-c1ccc(cc1)C)-c1c(CC23CCCC3)cccc1
InChI:   InChI=1/C21H21N3/c1-15-8-10-16(11-9-15)19-22-23-20-18-7-3-2-6-17(18)14-21(24(19)20)12-4-5-13-21/h2-3,6-11H,4-5,12-14H2,1H3

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Potential Energy
Epot(MMFF94)=1233.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.42 g/mol  logS: -6.86242  SlogP: 5.05739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068221  Sterimol/B1: 3.12893  Sterimol/B2: 4.04548  Sterimol/B3: 4.24567
  Sterimol/B4: 4.64771  Sterimol/L: 16.0217 
 
 Surface and Volume Properties
  Accessible surface: 528.674  Positive charged surface: 319.972  Negative charged surface: 208.702  Volume: 311.125
  Hydrophobic surface: 489.003  Hydrophilic surface: 39.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.