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NCID-ZINC01584485

 MMsINC code: MMs02241141
Type: Neutral
Formula: C25H27NO
SMILES:   OC(C1(CCN(CC1)Cc1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27NO/c27-24(22-12-6-2-7-13-22)25(23-14-8-3-9-15-23)16-18-26(19-17-25)20-21-10-4-1-5-11-21/h1-15,24,27H,16-20H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.497 g/mol  logS: -4.95256  SlogP: 5.3159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146489  Sterimol/B1: 2.52094  Sterimol/B2: 5.00791  Sterimol/B3: 5.69816
  Sterimol/B4: 6.18607  Sterimol/L: 14.9131 
 
 Surface and Volume Properties
  Accessible surface: 600.363  Positive charged surface: 372.375  Negative charged surface: 227.988  Volume: 372.875
  Hydrophobic surface: 565.342  Hydrophilic surface: 35.021
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02241142
NCID-ZINC01584485