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PUBCHEM-ZINC04216728

 MMsINC code: MMs03102287
Type: Neutral
Formula: C24H27NO2
SMILES:   Oc1cc2C34C(C(N(CC3)CC(=O)c3ccccc3)Cc2cc1)CCCC4
InChI:   InChI=1/C24H27NO2/c26-19-10-9-18-14-22-20-8-4-5-11-24(20,21(18)15-19)12-13-25(22)16-23(27)17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22,26H,4-5,8,11-14,16H2/t20-,22+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.485 g/mol  logS: -5.3113  SlogP: 4.33347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147366  Sterimol/B1: 3.9072  Sterimol/B2: 4.34669  Sterimol/B3: 4.94298
  Sterimol/B4: 5.51538  Sterimol/L: 16.4918 
 
 Surface and Volume Properties
  Accessible surface: 599.226  Positive charged surface: 395.008  Negative charged surface: 204.218  Volume: 359.625
  Hydrophobic surface: 519.914  Hydrophilic surface: 79.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03102288
PUBCHEM-ZINC04216728