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PUBCHEM-ZINC03698311

 MMsINC code: MMs03047538
Type: Neutral
Formula: C19H26N4
SMILES:   [nH]1nc2NCCCCc2c1C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C19H26N4/c1-2-6-15(7-3-1)14-23-12-9-16(10-13-23)18-17-8-4-5-11-20-19(17)22-21-18/h1-3,6-7,16H,4-5,8-14H2,(H2,20,21,22)

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Potential Energy
Epot(MMFF94)=52.1141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.445 g/mol  logS: -2.79673  SlogP: 3.80387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875604  Sterimol/B1: 2.44317  Sterimol/B2: 3.79241  Sterimol/B3: 4.26271
  Sterimol/B4: 6.14021  Sterimol/L: 17.1298 
 
 Surface and Volume Properties
  Accessible surface: 578.709  Positive charged surface: 431.784  Negative charged surface: 146.925  Volume: 321.625
  Hydrophobic surface: 478.391  Hydrophilic surface: 100.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03047539
PUBCHEM-ZINC03698311