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NCID-ZINC05105142

 MMsINC code: MMs02441433
Type: Neutral
Formula: C24H29NO2
SMILES:   O1CCN(CC1)C(C(C1CCCc2c1cccc2)c1ccccc1)C(=O)C
InChI:   InChI=1/C24H29NO2/c1-18(26)24(25-14-16-27-17-15-25)23(20-9-3-2-4-10-20)22-13-7-11-19-8-5-6-12-21(19)22/h2-6,8-10,12,22-24H,7,11,13-17H2,1H3/t22-,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.501 g/mol  logS: -5.05424  SlogP: 4.18007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259748  Sterimol/B1: 2.2988  Sterimol/B2: 2.47908  Sterimol/B3: 5.95056
  Sterimol/B4: 9.4169  Sterimol/L: 13.1015 
 
 Surface and Volume Properties
  Accessible surface: 574.185  Positive charged surface: 401.773  Negative charged surface: 172.412  Volume: 369.5
  Hydrophobic surface: 544.006  Hydrophilic surface: 30.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02441434
NCID-ZINC05105142