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PUBCHEM-ZINC02012374

 MMsINC code: MMs02850082
Type: Ionized
Formula: C20H28N3O+
SMILES:   O(C)c1ccc(N(Cc2ncccc2)CC[NH+]2CCCCC2)cc1
InChI:   InChI=1/C20H27N3O/c1-24-20-10-8-19(9-11-20)23(17-18-7-3-4-12-21-18)16-15-22-13-5-2-6-14-22/h3-4,7-12H,2,5-6,13-17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.464 g/mol  logS: -2.653  SlogP: 2.432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11401  Sterimol/B1: 2.30314  Sterimol/B2: 3.8368  Sterimol/B3: 4.11231
  Sterimol/B4: 10.8402  Sterimol/L: 15.5134 
 
 Surface and Volume Properties
  Accessible surface: 633.615  Positive charged surface: 492.665  Negative charged surface: 140.951  Volume: 352
  Hydrophobic surface: 588.369  Hydrophilic surface: 45.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02850081
PUBCHEM-ZINC02012374