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ENAMINE-ZINC05267196

 MMsINC code: MMs01605740
Type: Neutral
Formula: C22H30N4O
SMILES:   O=C(N1CCN(CC1)C\C=C\c1ccccc1)CC(n1ccnc1)CCC
InChI:   InChI=1/C22H30N4O/c1-2-7-21(26-13-11-23-19-26)18-22(27)25-16-14-24(15-17-25)12-6-10-20-8-4-3-5-9-20/h3-6,8-11,13,19,21H,2,7,12,14-18H2,1H3/b10-6+/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=72.9912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.509 g/mol  logS: -3.19626  SlogP: 3.5675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390274  Sterimol/B1: 2.23297  Sterimol/B2: 3.86642  Sterimol/B3: 4.26906
  Sterimol/B4: 7.70657  Sterimol/L: 20.7403 
 
 Surface and Volume Properties
  Accessible surface: 686.056  Positive charged surface: 504.512  Negative charged surface: 181.544  Volume: 389
  Hydrophobic surface: 602.986  Hydrophilic surface: 83.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01605741
ENAMINE-ZINC05267196