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CHEMDIV-ZINC02700767

 MMsINC code: MMs00884917
Type: Neutral
Formula: C21H26N2O3
SMILES:   OC(CNC(CC(C)C)C(O)=O)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C21H26N2O3/c1-14(2)11-18(21(25)26)22-12-15(24)13-23-19-9-5-3-7-16(19)17-8-4-6-10-20(17)23/h3-10,14-15,18,22,24H,11-13H2,1-2H3,(H,25,26)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -4.53513  SlogP: 3.5107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624077  Sterimol/B1: 2.47717  Sterimol/B2: 4.45832  Sterimol/B3: 5.205
  Sterimol/B4: 7.34353  Sterimol/L: 15.965 
 
 Surface and Volume Properties
  Accessible surface: 640.791  Positive charged surface: 385.802  Negative charged surface: 242.658  Volume: 360.375
  Hydrophobic surface: 479.754  Hydrophilic surface: 161.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.