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ASINEX-ZINC02968246

 MMsINC code: MMs00282418
Type: Ionized
Formula: C27H37N2O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+](C1CCCCC1)C1CCCCC1
InChI:   InChI=1/C27H36N2O/c30-23(19-28(21-11-3-1-4-12-21)22-13-5-2-6-14-22)20-29-26-17-9-7-15-24(26)25-16-8-10-18-27(25)29/h7-10,15-18,21-23,30H,1-6,11-14,19-20H2/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.606 g/mol  logS: -6.02871  SlogP: 4.9721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159511  Sterimol/B1: 2.93655  Sterimol/B2: 3.15823  Sterimol/B3: 6.1679
  Sterimol/B4: 8.80341  Sterimol/L: 15.4826 
 
 Surface and Volume Properties
  Accessible surface: 703.33  Positive charged surface: 496.038  Negative charged surface: 197.043  Volume: 437.5
  Hydrophobic surface: 687.976  Hydrophilic surface: 15.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs00282417
ASINEX-ZINC02968246