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ASINEX-ZINC02502463

MMsINC code: MMs00273911

Type: Neutral
Formula: C18H24N2O3
SMILES:   O=C1CCCc2c1n(c1c2cc(cc1)C)CC(O)CNCCO
InChI:   InChI=1/C18H24N2O3/c1-12-5-6-16-15(9-12)14-3-2-4-17(23)18(14)20(16)11-13(22)10-19-7-8-21/h5-6,9,13,19,21-22H,2-4,7-8,10-11H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.5144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -2.12996  SlogP: 1.67789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671288  Sterimol/B1: 2.46683  Sterimol/B2: 3.04507  Sterimol/B3: 4.13819
  Sterimol/B4: 9.50361  Sterimol/L: 16.0236 
 
 Surface and Volume Properties
  Accessible surface: 585.103  Positive charged surface: 420.5  Negative charged surface: 158.974  Volume: 316
  Hydrophobic surface: 458.936  Hydrophilic surface: 126.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1

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Ions/Tautomers related molecules


MMs00273912
ASINEX-ZINC02502463