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PUBCHEM-ZINC03697520

 MMsINC code: MMs03047125
Type: Neutral
Formula: C21H27N5
SMILES:   n1n(c2NCCCCc2c1C1N(CCCC1)CC)-c1ccc(cc1)C#N
InChI:   InChI=1/C21H27N5/c1-2-25-14-6-4-8-19(25)20-18-7-3-5-13-23-21(18)26(24-20)17-11-9-16(15-22)10-12-17/h9-12,19,23H,2-8,13-14H2,1H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=149.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.482 g/mol  logS: -3.69058  SlogP: 4.13455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179559  Sterimol/B1: 2.51168  Sterimol/B2: 3.66047  Sterimol/B3: 6.92524
  Sterimol/B4: 8.54698  Sterimol/L: 16.2001 
 
 Surface and Volume Properties
  Accessible surface: 621.192  Positive charged surface: 432.774  Negative charged surface: 188.418  Volume: 358.625
  Hydrophobic surface: 494.799  Hydrophilic surface: 126.393
 
 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


MMs03047126
PUBCHEM-ZINC03697520