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ASINEX-ZINC00245520

 MMsINC code: MMs00098421
Type: Neutral
Formula: C17H25NO
SMILES:   O(C)c1c2NC3C(CCC(C3)C)C(c2ccc1)(C)C
InChI:   InChI=1/C17H25NO/c1-11-8-9-12-14(10-11)18-16-13(17(12,2)3)6-5-7-15(16)19-4/h5-7,11-12,14,18H,8-10H2,1-4H3/t11-,12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.393 g/mol  logS: -4.30695  SlogP: 4.2031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171496  Sterimol/B1: 3.4873  Sterimol/B2: 3.91715  Sterimol/B3: 3.97666
  Sterimol/B4: 7.07391  Sterimol/L: 12.4593 
 
 Surface and Volume Properties
  Accessible surface: 483.054  Positive charged surface: 367.247  Negative charged surface: 115.808  Volume: 277.625
  Hydrophobic surface: 415.885  Hydrophilic surface: 67.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.