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PUBCHEM-ZINC01855330

 MMsINC code: MMs02828015
Type: Ionized
Formula: C21H31N2O+
SMILES:   O(CCn1c2CCCCc2c2c1cccc2)CC[NH+]1CCCCC1
InChI:   InChI=1/C21H30N2O/c1-6-12-22(13-7-1)14-16-24-17-15-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23/h2,4,8,10H,1,3,5-7,9,11-17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.492 g/mol  logS: -3.42789  SlogP: 2.87184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735627  Sterimol/B1: 2.44951  Sterimol/B2: 3.67987  Sterimol/B3: 4.08894
  Sterimol/B4: 9.13355  Sterimol/L: 16.3036 
 
 Surface and Volume Properties
  Accessible surface: 626.588  Positive charged surface: 504.628  Negative charged surface: 117.112  Volume: 357
  Hydrophobic surface: 600.423  Hydrophilic surface: 26.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02828014
PUBCHEM-ZINC01855330