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PUBCHEM-ZINC03423451

 MMsINC code: MMs03013616
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3788 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: 0.0359201  Sterimol/B1: 2.53708  Sterimol/B2: 4.04549  Sterimol/B3: 4.57378
  Sterimol/B4: 7.21305  Sterimol/L: 22.4888 
 
 Surface and Volume Properties
  Accessible surface: 745.699  Positive charged surface: 525.121  Negative charged surface: 220.578  Volume: 416.25
  Hydrophobic surface: 652.774  Hydrophilic surface: 92.925
 
 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:


MMs03013615
PUBCHEM-ZINC03423451