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PUBCHEM-ZINC03697047

 MMsINC code: MMs03046708
Type: Neutral
Formula: C21H27N5
SMILES:   n1n(c2NCCCCc2c1C1CCCN(C1)CC)-c1ccccc1C#N
InChI:   InChI=1/C21H27N5/c1-2-25-13-7-9-17(15-25)20-18-10-5-6-12-23-21(18)26(24-20)19-11-4-3-8-16(19)14-22/h3-4,8,11,17,23H,2,5-7,9-10,12-13,15H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=142.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.482 g/mol  logS: -3.42484  SlogP: 3.69145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111761  Sterimol/B1: 2.51447  Sterimol/B2: 5.88726  Sterimol/B3: 6.06428
  Sterimol/B4: 6.32755  Sterimol/L: 15.7461 
 
 Surface and Volume Properties
  Accessible surface: 612.536  Positive charged surface: 443.936  Negative charged surface: 168.601  Volume: 359.75
  Hydrophobic surface: 511.736  Hydrophilic surface: 100.8
 
 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


MMs03046709
PUBCHEM-ZINC03697047