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PUBCHEM-ZINC06096611

 MMsINC code: MMs03542720
Type: Ionized
Formula: C25H32N4+2
SMILES:   [NH2+](C(Cc1ccccc1)c1ccccc1)CC[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C25H30N4/c1-3-9-22(10-4-1)21-24(23-11-5-2-6-12-23)26-15-16-28-17-19-29(20-18-28)25-13-7-8-14-27-25/h1-14,24,26H,15-21H2/p+2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.559 g/mol  logS: -3.72757  SlogP: 1.42937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703131  Sterimol/B1: 2.55077  Sterimol/B2: 3.54497  Sterimol/B3: 4.26683
  Sterimol/B4: 11.71  Sterimol/L: 17.9837 
 
 Surface and Volume Properties
  Accessible surface: 739.671  Positive charged surface: 522.099  Negative charged surface: 217.572  Volume: 421.875
  Hydrophobic surface: 685.239  Hydrophilic surface: 54.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03542719
PUBCHEM-ZINC06096611