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NANOSIN-ZINC04256503

MMsINC code: MMs02204677

Type: Neutral
Formula: C22H31NO2
SMILES:   O(C(=O)C1CCC(CC1)CCCCCC)c1ccc(cc1)CCC#N
InChI:   InChI=1/C22H31NO2/c1-2-3-4-5-7-18-9-13-20(14-10-18)22(24)25-21-15-11-19(12-16-21)8-6-17-23/h11-12,15-16,18,20H,2-10,13-14H2,1H3/t18-,20-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.3237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -6.9712  SlogP: 5.82495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238198  Sterimol/B1: 2.24333  Sterimol/B2: 3.3204  Sterimol/B3: 3.50503
  Sterimol/B4: 6.64479  Sterimol/L: 24.904 
 
 Surface and Volume Properties
  Accessible surface: 702.762  Positive charged surface: 502.32  Negative charged surface: 200.442  Volume: 370.25
  Hydrophobic surface: 571.121  Hydrophilic surface: 131.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.