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CHEMBLOCK-ZINC04698240

 MMsINC code: MMs00570716
Type: Neutral
Formula: C25H33NO2
SMILES:   O=C1N(CCC23CC4CC(C2)CC(C3)C4)C(=O)CC1Cc1cc(cc(c1)C)C
InChI:   InChI=1/C25H33NO2/c1-16-5-17(2)7-18(6-16)11-22-12-23(27)26(24(22)28)4-3-25-13-19-8-20(14-25)10-21(9-19)15-25/h5-7,19-22H,3-4,8-15H2,1-2H3/t19-,20+,21-,22-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.544 g/mol  logS: -7.46872  SlogP: 4.82751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064929  Sterimol/B1: 3.21487  Sterimol/B2: 4.57707  Sterimol/B3: 4.92937
  Sterimol/B4: 6.50278  Sterimol/L: 17.8983 
 
 Surface and Volume Properties
  Accessible surface: 655.566  Positive charged surface: 470.365  Negative charged surface: 185.201  Volume: 392.25
  Hydrophobic surface: 599.839  Hydrophilic surface: 55.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.