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ASINEX-ZINC01358509

 MMsINC code: MMs00245219
Type: Neutral
Formula: C20H26N4O2
SMILES:   O(C)c1ccc(cc1)CCNC(=O)C1CCCN(C1)c1nc(ccn1)C
InChI:   InChI=1/C20H26N4O2/c1-15-9-11-22-20(23-15)24-13-3-4-17(14-24)19(25)21-12-10-16-5-7-18(26-2)8-6-16/h5-9,11,17H,3-4,10,12-14H2,1-2H3,(H,21,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -3.49146  SlogP: 2.36889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360916  Sterimol/B1: 3.19432  Sterimol/B2: 3.44883  Sterimol/B3: 4.03024
  Sterimol/B4: 7.46941  Sterimol/L: 20.859 
 
 Surface and Volume Properties
  Accessible surface: 669.817  Positive charged surface: 506.754  Negative charged surface: 163.063  Volume: 354.625
  Hydrophobic surface: 593.549  Hydrophilic surface: 76.268
 
 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.