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PUBCHEM-ZINC03707374

 MMsINC code: MMs03052118
Type: Neutral
Formula: C18H21N5
SMILES:   n1n(c2NCCc2c1C1CCN(CC1)C)-c1ccc(cc1)C#N
InChI:   InChI=1/C18H21N5/c1-22-10-7-14(8-11-22)17-16-6-9-20-18(16)23(21-17)15-4-2-13(12-19)3-5-15/h2-5,14,20H,6-11H2,1H3

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Potential Energy
Epot(MMFF94)=146.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.401 g/mol  logS: -2.69409  SlogP: 2.52115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717555  Sterimol/B1: 3.57057  Sterimol/B2: 3.58018  Sterimol/B3: 3.66732
  Sterimol/B4: 7.85139  Sterimol/L: 17.2174 
 
 Surface and Volume Properties
  Accessible surface: 580.341  Positive charged surface: 430.064  Negative charged surface: 150.276  Volume: 309.75
  Hydrophobic surface: 459.759  Hydrophilic surface: 120.582
 
 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


MMs03052119
PUBCHEM-ZINC03707374