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CHEMBLOCK-ZINC04698238

 MMsINC code: MMs00570714
Type: Neutral
Formula: C25H33NO2
SMILES:   O=C1N(CCC23CC4CC(C2)CC(C3)C4)C(=O)C(C)C1Cc1ccc(cc1)C
InChI:   InChI=1/C25H33NO2/c1-16-3-5-18(6-4-16)12-22-17(2)23(27)26(24(22)28)8-7-25-13-19-9-20(14-25)11-21(10-19)15-25/h3-6,17,19-22H,7-15H2,1-2H3/t17-,19-,20+,21-,22+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.544 g/mol  logS: -7.19657  SlogP: 4.76509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726581  Sterimol/B1: 2.24227  Sterimol/B2: 3.78037  Sterimol/B3: 4.05224
  Sterimol/B4: 9.96142  Sterimol/L: 16.751 
 
 Surface and Volume Properties
  Accessible surface: 640.43  Positive charged surface: 453.174  Negative charged surface: 187.255  Volume: 389.125
  Hydrophobic surface: 572.143  Hydrophilic surface: 68.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.