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CHEMBRIDGE-ZINC03002273

 MMsINC code: MMs00750637
Type: Ionized
Formula: C20H26NO+
SMILES:   O(CC[NH2+]CC=C)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C20H25NO/c1-4-14-21-15-16-22-19-12-10-18(11-13-19)20(2,3)17-8-6-5-7-9-17/h4-13,21H,1,14-16H2,2-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.434 g/mol  logS: -4.82086  SlogP: 3.1407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620968  Sterimol/B1: 2.42441  Sterimol/B2: 2.76859  Sterimol/B3: 4.7709
  Sterimol/B4: 6.85359  Sterimol/L: 18.2662 
 
 Surface and Volume Properties
  Accessible surface: 611.513  Positive charged surface: 421.327  Negative charged surface: 190.187  Volume: 333.25
  Hydrophobic surface: 501.236  Hydrophilic surface: 110.277
 
 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:


MMs00750636
CHEMBRIDGE-ZINC03002273