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IBS-ZINC02294877

 MMsINC code: MMs01825992
Type: Neutral
Formula: C23H25NO
SMILES:   Oc1ccccc1C(CCNC(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H25NO/c1-18(19-10-4-2-5-11-19)24-17-16-21(20-12-6-3-7-13-20)22-14-8-9-15-23(22)25/h2-15,18,21,24-25H,16-17H2,1H3/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.459 g/mol  logS: -4.76424  SlogP: 5.3605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123627  Sterimol/B1: 3.581  Sterimol/B2: 4.32722  Sterimol/B3: 4.74723
  Sterimol/B4: 6.96039  Sterimol/L: 16.2936 
 
 Surface and Volume Properties
  Accessible surface: 630.01  Positive charged surface: 382.5  Negative charged surface: 247.511  Volume: 355.375
  Hydrophobic surface: 559.307  Hydrophilic surface: 70.703
 
 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


MMs01825993
IBS-ZINC02294877