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PUBCHEM-ZINC03635833

 MMsINC code: MMs03029726
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4746 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: 0.188534  Sterimol/B1: 3.88493  Sterimol/B2: 4.17318  Sterimol/B3: 4.74942
  Sterimol/B4: 7.76908  Sterimol/L: 13.8551 
 
 Surface and Volume Properties
  Accessible surface: 602.239  Positive charged surface: 388.965  Negative charged surface: 213.274  Volume: 377.75
  Hydrophobic surface: 572.039  Hydrophilic surface: 30.2
 
 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


MMs03029727
PUBCHEM-ZINC03635833