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PUBCHEM-ZINC03707381

 MMsINC code: MMs03052122
Type: Neutral
Formula: C18H21N5
SMILES:   n1n(c2NCCc2c1C1CCCN(C1)C)-c1ccc(cc1)C#N
InChI:   InChI=1/C18H21N5/c1-22-10-2-3-14(12-22)17-16-8-9-20-18(16)23(21-17)15-6-4-13(11-19)5-7-15/h4-7,14,20H,2-3,8-10,12H2,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=151.641 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: 0.113232  Sterimol/B1: 2.3931  Sterimol/B2: 3.78292  Sterimol/B3: 6.01563
  Sterimol/B4: 7.55782  Sterimol/L: 16.4911 
 
 Surface and Volume Properties
  Accessible surface: 578.162  Positive charged surface: 425.78  Negative charged surface: 152.382  Volume: 311.375
  Hydrophobic surface: 458.368  Hydrophilic surface: 119.794
 
 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


MMs03052123
PUBCHEM-ZINC03707381