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PUBCHEM-ZINC03697447

 MMsINC code: MMs03047051
Type: Neutral
Formula: C21H27N5
SMILES:   n1n(c2NCCCCc2c1CCN1CCCCC1)-c1ccc(cc1)C#N
InChI:   InChI=1/C21H27N5/c22-16-17-7-9-18(10-8-17)26-21-19(6-2-3-12-23-21)20(24-26)11-15-25-13-4-1-5-14-25/h7-10,23H,1-6,11-15H2

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Potential Energy
Epot(MMFF94)=137.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.482 g/mol  logS: -3.42484  SlogP: 3.52052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653788  Sterimol/B1: 2.36012  Sterimol/B2: 2.59275  Sterimol/B3: 4.29138
  Sterimol/B4: 9.03469  Sterimol/L: 19.0545 
 
 Surface and Volume Properties
  Accessible surface: 641.434  Positive charged surface: 459.677  Negative charged surface: 181.757  Volume: 359.125
  Hydrophobic surface: 528.87  Hydrophilic surface: 112.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03047052
PUBCHEM-ZINC03697447