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ENAMINE-ZINC03423445

 MMsINC code: MMs01433145
Type: Ionized
Formula: C25H31N2O2+
SMILES:   O(CC(O)C[NH2+]CCc1ncccc1)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C25H30N2O2/c1-25(2,20-8-4-3-5-9-20)21-11-13-24(14-12-21)29-19-23(28)18-26-17-15-22-10-6-7-16-27-22/h3-14,16,23,26,28H,15,17-19H2,1-2H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.535 g/mol  logS: -4.84624  SlogP: 2.95327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373665  Sterimol/B1: 2.89712  Sterimol/B2: 3.73602  Sterimol/B3: 4.54237
  Sterimol/B4: 7.51926  Sterimol/L: 22.0053 
 
 Surface and Volume Properties
  Accessible surface: 751.116  Positive charged surface: 531.708  Negative charged surface: 219.408  Volume: 419.125
  Hydrophobic surface: 656.247  Hydrophilic surface: 94.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Parent related molecule:


MMs01433144
ENAMINE-ZINC03423445