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ASINEX-ZINC04910940

 MMsINC code: MMs00403680
Type: Neutral
Formula: C26H33N3O2
SMILES:   O(CCCn1c2c(nc1C1CC(=O)N(C1)C(C)(C)C)cccc2)c1cc(C)c(cc1)C
InChI:   InChI=1/C26H33N3O2/c1-18-11-12-21(15-19(18)2)31-14-8-13-28-23-10-7-6-9-22(23)27-25(28)20-16-24(30)29(17-20)26(3,4)5/h6-7,9-12,15,20H,8,13-14,16-17H2,1-5H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -5.5133  SlogP: 5.50304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850075  Sterimol/B1: 3.53594  Sterimol/B2: 4.99789  Sterimol/B3: 5.10691
  Sterimol/B4: 9.52504  Sterimol/L: 17.8237 
 
 Surface and Volume Properties
  Accessible surface: 761.762  Positive charged surface: 486.757  Negative charged surface: 275.004  Volume: 435.125
  Hydrophobic surface: 659.301  Hydrophilic surface: 102.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.