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PUBCHEM-ZINC03697504

 MMsINC code: MMs03047107
Type: Neutral
Formula: C21H27N5
SMILES:   n1n(c2NCCCCc2c1C1CCN(CC1)CC)-c1ccc(cc1)C#N
InChI:   InChI=1/C21H27N5/c1-2-25-13-10-17(11-14-25)20-19-5-3-4-12-23-21(19)26(24-20)18-8-6-16(15-22)7-9-18/h6-9,17,23H,2-5,10-14H2,1H3

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Potential Energy
Epot(MMFF94)=135.955 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: 0.076015  Sterimol/B1: 2.75105  Sterimol/B2: 4.57331  Sterimol/B3: 5.2851
  Sterimol/B4: 7.78581  Sterimol/L: 17.6317 
 
 Surface and Volume Properties
  Accessible surface: 637.016  Positive charged surface: 460.032  Negative charged surface: 176.983  Volume: 358.75
  Hydrophobic surface: 509.322  Hydrophilic surface: 127.694
 
 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


MMs03047108
PUBCHEM-ZINC03697504