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PUBCHEM-ZINC03635831

 MMsINC code: MMs03029724
Type: Neutral
Formula: C24H27NO
SMILES:   O(CCNC(Cc1ccccc1)C)c1ccccc1Cc1ccccc1
InChI:   InChI=1/C24H27NO/c1-20(18-21-10-4-2-5-11-21)25-16-17-26-24-15-9-8-14-23(24)19-22-12-6-3-7-13-22/h2-15,20,25H,16-19H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.486 g/mol  logS: -5.16171  SlogP: 4.87694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786867  Sterimol/B1: 2.35645  Sterimol/B2: 3.5655  Sterimol/B3: 4.08371
  Sterimol/B4: 9.19149  Sterimol/L: 17.228 
 
 Surface and Volume Properties
  Accessible surface: 647.669  Positive charged surface: 402.983  Negative charged surface: 244.686  Volume: 373.625
  Hydrophobic surface: 628.336  Hydrophilic surface: 19.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03029725
PUBCHEM-ZINC03635831