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ASINEX-ZINC04371106

 MMsINC code: MMs00327808
Type: Neutral
Formula: C21H29N5O4
SMILES:   O(CC(O)Cn1c2c(nc1N(CC)CC)N(C)C(=O)NC2=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C21H29N5O4/c1-6-25(7-2)20-22-18-17(19(28)23-21(29)24(18)5)26(20)11-15(27)12-30-16-9-8-13(3)14(4)10-16/h8-10,15,27H,6-7,11-12H2,1-5H3,(H,23,28,29)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.494 g/mol  logS: -4.56791  SlogP: 2.35204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924929  Sterimol/B1: 2.20131  Sterimol/B2: 3.70997  Sterimol/B3: 6.16411
  Sterimol/B4: 8.15952  Sterimol/L: 18.8851 
 
 Surface and Volume Properties
  Accessible surface: 703.589  Positive charged surface: 483.533  Negative charged surface: 220.056  Volume: 401.125
  Hydrophobic surface: 493.148  Hydrophilic surface: 210.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.