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PUBCHEM-ZINC06260421

 MMsINC code: MMs03644896
Type: Neutral
Formula: C24H27NO
SMILES:   OC(C(NCCC(c1ccccc1)c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C24H27NO/c1-19(24(26)22-15-9-4-10-16-22)25-18-17-23(20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-16,19,23-26H,17-18H2,1H3/t19-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.486 g/mol  logS: -4.92365  SlogP: 5.0158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255928  Sterimol/B1: 2.24014  Sterimol/B2: 4.04829  Sterimol/B3: 6.26616
  Sterimol/B4: 8.77967  Sterimol/L: 14.6397 
 
 Surface and Volume Properties
  Accessible surface: 630.46  Positive charged surface: 384.377  Negative charged surface: 246.084  Volume: 369.5
  Hydrophobic surface: 573.869  Hydrophilic surface: 56.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03644897
PUBCHEM-ZINC06260421