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CHEMBRIDGE-ZINC02845029

 MMsINC code: MMs00725335
Type: Ionized
Formula: C20H26NO+
SMILES:   O(CCC[NH2+]C1CCCC1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C20H25NO/c1-2-7-17(8-3-1)18-11-13-20(14-12-18)22-16-6-15-21-19-9-4-5-10-19/h1-3,7-8,11-14,19,21H,4-6,9-10,15-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.434 g/mol  logS: -4.76188  SlogP: 3.6285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176581  Sterimol/B1: 2.76643  Sterimol/B2: 3.14764  Sterimol/B3: 3.3333
  Sterimol/B4: 4.76051  Sterimol/L: 21.5376 
 
 Surface and Volume Properties
  Accessible surface: 623.271  Positive charged surface: 440.146  Negative charged surface: 179.118  Volume: 325.25
  Hydrophobic surface: 593.394  Hydrophilic surface: 29.877
 
 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:


MMs00725334
CHEMBRIDGE-ZINC02845029