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ASINEX-ZINC04903088

 MMsINC code: MMs00399737
Type: Neutral
Formula: C23H30N2O2
SMILES:   OC(=O)CCN1C2CCCc3c2n(CC1)c1c3cc(cc1)C1CCCCC1
InChI:   InChI=1/C23H30N2O2/c26-22(27)11-12-24-13-14-25-20-10-9-17(16-5-2-1-3-6-16)15-19(20)18-7-4-8-21(24)23(18)25/h9-10,15-16,21H,1-8,11-14H2,(H,26,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -5.15515  SlogP: 5.21857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407806  Sterimol/B1: 2.912  Sterimol/B2: 3.59215  Sterimol/B3: 3.81584
  Sterimol/B4: 6.97506  Sterimol/L: 20.4007 
 
 Surface and Volume Properties
  Accessible surface: 635.767  Positive charged surface: 474.309  Negative charged surface: 155.646  Volume: 370.625
  Hydrophobic surface: 532.688  Hydrophilic surface: 103.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.