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NANOSIN-ZINC04422539

 MMsINC code: MMs02206756
Type: Neutral
Formula: C21H29NO3
SMILES:   O(C)c1cc(OC)ccc1CCNC(=O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H29NO3/c1-24-18-4-3-17(19(10-18)25-2)5-6-22-20(23)21-11-14-7-15(12-21)9-16(8-14)13-21/h3-4,10,14-16H,5-9,11-13H2,1-2H3,(H,22,23)/t14-,15+,16-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.467 g/mol  logS: -5.09111  SlogP: 3.57887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551775  Sterimol/B1: 2.2913  Sterimol/B2: 3.32142  Sterimol/B3: 4.47669
  Sterimol/B4: 7.26776  Sterimol/L: 18.4982 
 
 Surface and Volume Properties
  Accessible surface: 622.152  Positive charged surface: 498.72  Negative charged surface: 123.431  Volume: 348
  Hydrophobic surface: 580.185  Hydrophilic surface: 41.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.