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PUBCHEM-ZINC03707385

 MMsINC code: MMs03052126
Type: Neutral
Formula: C19H23N5
SMILES:   n1n(c2NCCc2c1C1CCCN(C1)CC)-c1ccc(cc1)C#N
InChI:   InChI=1/C19H23N5/c1-2-23-11-3-4-15(13-23)18-17-9-10-21-19(17)24(22-18)16-7-5-14(12-20)6-8-16/h5-8,15,21H,2-4,9-11,13H2,1H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=156.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.428 g/mol  logS: -3.0213  SlogP: 2.91125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109716  Sterimol/B1: 2.53788  Sterimol/B2: 4.46498  Sterimol/B3: 5.87166
  Sterimol/B4: 7.14601  Sterimol/L: 17.3955 
 
 Surface and Volume Properties
  Accessible surface: 608.453  Positive charged surface: 427.782  Negative charged surface: 180.671  Volume: 327.125
  Hydrophobic surface: 464.66  Hydrophilic surface: 143.793
 
 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


MMs03052127
PUBCHEM-ZINC03707385