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NCID-ZINC05340682

 MMsINC code: MMs02453186
Type: Ionized
Formula: C25H26NO2+
SMILES:   O(C(=O)C)C1CC([NH+]2CCc3c(C2)cccc3)Cc2c1c1c(cc2)cccc1
InChI:   InChI=1/C25H25NO2/c1-17(27)28-24-15-22(26-13-12-18-6-2-3-8-21(18)16-26)14-20-11-10-19-7-4-5-9-23(19)25(20)24/h2-11,22,24H,12-16H2,1H3/p+1/t22-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.488 g/mol  logS: -5.86276  SlogP: 3.76184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517985  Sterimol/B1: 2.14033  Sterimol/B2: 2.5655  Sterimol/B3: 5.15707
  Sterimol/B4: 8.84358  Sterimol/L: 18.9065 
 
 Surface and Volume Properties
  Accessible surface: 648.128  Positive charged surface: 390.34  Negative charged surface: 246.851  Volume: 382
  Hydrophobic surface: 602.963  Hydrophilic surface: 45.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02453185
NCID-ZINC05340682