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ASINEX-ZINC00795444

 MMsINC code: MMs00167199
Type: Neutral
Formula: C24H25N3O2
SMILES:   O=C1CCCc2c1n(c1c2cc(cc1)C)CC(O)Cn1c2c(nc1C)cccc2
InChI:   InChI=1/C24H25N3O2/c1-15-10-11-21-19(12-15)18-6-5-9-23(29)24(18)27(21)14-17(28)13-26-16(2)25-20-7-3-4-8-22(20)26/h3-4,7-8,10-12,17,28H,5-6,9,13-14H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -4.6659  SlogP: 4.72071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803187  Sterimol/B1: 2.39528  Sterimol/B2: 3.11482  Sterimol/B3: 4.4417
  Sterimol/B4: 10.1511  Sterimol/L: 15.2173 
 
 Surface and Volume Properties
  Accessible surface: 647.344  Positive charged surface: 405.59  Negative charged surface: 236.126  Volume: 388.25
  Hydrophobic surface: 580.089  Hydrophilic surface: 67.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.