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ASINEX-ZINC05000489

 MMsINC code: MMs00429548
Type: Ionized
Formula: C27H34N2O+2
SMILES:   O(CC)c1ccc(cc1)C1C[NH+](CCC1[NH2+]Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C27H32N2O/c1-2-30-25-15-13-24(14-16-25)26-21-29(20-23-11-7-4-8-12-23)18-17-27(26)28-19-22-9-5-3-6-10-22/h3-16,26-28H,2,17-21H2,1H3/p+2/t26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.582 g/mol  logS: -5.17452  SlogP: 3.3227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760168  Sterimol/B1: 2.25933  Sterimol/B2: 3.63362  Sterimol/B3: 4.09325
  Sterimol/B4: 11.7562  Sterimol/L: 19.1201 
 
 Surface and Volume Properties
  Accessible surface: 760.46  Positive charged surface: 519.703  Negative charged surface: 240.758  Volume: 437.5
  Hydrophobic surface: 703.59  Hydrophilic surface: 56.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs00429547
ASINEX-ZINC05000489