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ASINEX-ZINC00917075

 MMsINC code: MMs00219032
Type: Neutral
Formula: C24H27N5O5
SMILES:   O(CC(O)Cn1c2c(nc1Nc1ccc(cc1)CC)N(C)C(=O)NC2=O)c1ccc(OC)cc1
InChI:   InChI=1/C24H27N5O5/c1-4-15-5-7-16(8-6-15)25-23-26-21-20(22(31)27-24(32)28(21)2)29(23)13-17(30)14-34-19-11-9-18(33-3)10-12-19/h5-12,17,30H,4,13-14H2,1-3H3,(H,25,26)(H,27,31,32)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.51 g/mol  logS: -5.69808  SlogP: 3.20357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407792  Sterimol/B1: 2.17011  Sterimol/B2: 2.36631  Sterimol/B3: 5.19733
  Sterimol/B4: 12.353  Sterimol/L: 20.7984 
 
 Surface and Volume Properties
  Accessible surface: 769.988  Positive charged surface: 534.239  Negative charged surface: 235.749  Volume: 431.5
  Hydrophobic surface: 569.048  Hydrophilic surface: 200.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.