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ASINEX-ZINC01360037

 MMsINC code: MMs00245960
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C1NC(=Nc2c1cccc2)CN(C(=O)NC1CCCCC1)C1CCCCC1
InChI:   InChI=1/C22H30N4O2/c27-21-18-13-7-8-14-19(18)24-20(25-21)15-26(17-11-5-2-6-12-17)22(28)23-16-9-3-1-4-10-16/h7-8,13-14,16-17H,1-6,9-12,15H2,(H,23,28)(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -5.04153  SlogP: 4.137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190831  Sterimol/B1: 2.24983  Sterimol/B2: 3.08174  Sterimol/B3: 5.77033
  Sterimol/B4: 10.5963  Sterimol/L: 15.0983 
 
 Surface and Volume Properties
  Accessible surface: 643.961  Positive charged surface: 463.648  Negative charged surface: 180.313  Volume: 379.5
  Hydrophobic surface: 537.775  Hydrophilic surface: 106.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.