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ENAMINE-ZINC05267192

 MMsINC code: MMs01605738
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-/m0/s1

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Potential Energy
Epot(MMFF94)=74.2397 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: 0.0502755  Sterimol/B1: 2.25487  Sterimol/B2: 3.04768  Sterimol/B3: 5.50879
  Sterimol/B4: 7.6489  Sterimol/L: 20.5501 
 
 Surface and Volume Properties
  Accessible surface: 689.954  Positive charged surface: 506.342  Negative charged surface: 183.612  Volume: 387.5
  Hydrophobic surface: 605.296  Hydrophilic surface: 84.658
 
 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


MMs01605739
ENAMINE-ZINC05267192