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COMGENEX-ZINC06723886

 MMsINC code: MMs01194628
Type: Neutral
Formula: C21H30N4O2
SMILES:   O1CCCC1CN(Cc1nccn1Cc1cc(ccc1)C)C(=O)NC(C)C
InChI:   InChI=1/C21H30N4O2/c1-16(2)23-21(26)25(14-19-8-5-11-27-19)15-20-22-9-10-24(20)13-18-7-4-6-17(3)12-18/h4,6-7,9-10,12,16,19H,5,8,11,13-15H2,1-3H3,(H,23,26)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=50.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.497 g/mol  logS: -3.18755  SlogP: 3.87162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159354  Sterimol/B1: 1.99198  Sterimol/B2: 5.41257  Sterimol/B3: 7.08452
  Sterimol/B4: 7.176  Sterimol/L: 16.9082 
 
 Surface and Volume Properties
  Accessible surface: 677.746  Positive charged surface: 497.032  Negative charged surface: 180.715  Volume: 383.875
  Hydrophobic surface: 580.707  Hydrophilic surface: 97.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.