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ASINEX-ZINC04967781

 MMsINC code: MMs00416658
Type: Neutral
Formula: C21H28N4O2
SMILES:   O(C)c1ccc(cc1)CCNC(=O)C1CCCN(C1)c1nc(cc(n1)C)C
InChI:   InChI=1/C21H28N4O2/c1-15-13-16(2)24-21(23-15)25-12-4-5-18(14-25)20(26)22-11-10-17-6-8-19(27-3)9-7-17/h6-9,13,18H,4-5,10-12,14H2,1-3H3,(H,22,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -3.80485  SlogP: 2.67731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300124  Sterimol/B1: 2.14541  Sterimol/B2: 2.58858  Sterimol/B3: 4.00289
  Sterimol/B4: 9.31792  Sterimol/L: 21.4621 
 
 Surface and Volume Properties
  Accessible surface: 697.483  Positive charged surface: 517.544  Negative charged surface: 179.939  Volume: 371.5
  Hydrophobic surface: 626.617  Hydrophilic surface: 70.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.