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ASINEX-ZINC04861686

 MMsINC code: MMs00388301
Type: Neutral
Formula: C21H29N7O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1)NCCNC(=O)N(CC)CC)C
InChI:   InChI=1/C21H29N7O3/c1-5-27(6-2)20(30)23-13-12-22-19-24-17-16(18(29)26(4)21(31)25(17)3)28(19)14-15-10-8-7-9-11-15/h7-11H,5-6,12-14H2,1-4H3,(H,22,24)(H,23,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.46867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.509 g/mol  logS: -3.41665  SlogP: 2.3029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440611  Sterimol/B1: 3.20924  Sterimol/B2: 3.62642  Sterimol/B3: 4.07828
  Sterimol/B4: 9.38308  Sterimol/L: 18.9568 
 
 Surface and Volume Properties
  Accessible surface: 731.189  Positive charged surface: 544.327  Negative charged surface: 186.862  Volume: 414.625
  Hydrophobic surface: 558.967  Hydrophilic surface: 172.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.