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CHEMBLOCK-ZINC01214732

 MMsINC code: MMs00517600
Type: Neutral
Formula: C23H25NO
SMILES:   O=C(NC1CCCCC1)C1C2c3c(C(C1)c1c2cccc1)cccc3
InChI:   InChI=1/C23H25NO/c25-23(24-15-8-2-1-3-9-15)21-14-20-16-10-4-6-12-18(16)22(21)19-13-7-5-11-17(19)20/h4-7,10-13,15,20-22H,1-3,8-9,14H2,(H,24,25)/t20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.459 g/mol  logS: -5.15861  SlogP: 4.7326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139983  Sterimol/B1: 2.51445  Sterimol/B2: 3.85261  Sterimol/B3: 4.22966
  Sterimol/B4: 7.92485  Sterimol/L: 16.3219 
 
 Surface and Volume Properties
  Accessible surface: 595.176  Positive charged surface: 406.245  Negative charged surface: 188.931  Volume: 338.875
  Hydrophobic surface: 574.975  Hydrophilic surface: 20.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.