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ASINEX-ZINC00626080

 MMsINC code: MMs00142570
Type: Neutral
Formula: C25H29N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NCCc1ccccc1)N(C)C(=O)NC2=O)c1ccc(cc1)CC
InChI:   InChI=1/C25H29N5O4/c1-3-17-9-11-20(12-10-17)34-16-19(31)15-30-21-22(29(2)25(33)28-23(21)32)27-24(30)26-14-13-18-7-5-4-6-8-18/h4-12,19,31H,3,13-16H2,1-2H3,(H,26,27)(H,28,32,33)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.538 g/mol  logS: -5.65321  SlogP: 3.10594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484462  Sterimol/B1: 3.46019  Sterimol/B2: 4.40545  Sterimol/B3: 4.75318
  Sterimol/B4: 10.5619  Sterimol/L: 19.6191 
 
 Surface and Volume Properties
  Accessible surface: 803.901  Positive charged surface: 536.277  Negative charged surface: 267.624  Volume: 447.25
  Hydrophobic surface: 607.375  Hydrophilic surface: 196.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.