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PUBCHEM-ZINC00700116

 MMsINC code: MMs02730674
Type: Neutral
Formula: C21H26N4O3
SMILES:   O1C(CN(CC1C)C(=O)CCN(C(=O)c1nccnc1)Cc1ccccc1)C
InChI:   InChI=1/C21H26N4O3/c1-16-13-25(14-17(2)28-16)20(26)8-11-24(15-18-6-4-3-5-7-18)21(27)19-12-22-9-10-23-19/h3-7,9-10,12,16-17H,8,11,13-15H2,1-2H3/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -1.72396  SlogP: 2.4113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127221  Sterimol/B1: 2.49284  Sterimol/B2: 3.39069  Sterimol/B3: 6.14018
  Sterimol/B4: 8.0658  Sterimol/L: 17.1279 
 
 Surface and Volume Properties
  Accessible surface: 646.952  Positive charged surface: 463.377  Negative charged surface: 183.574  Volume: 375.875
  Hydrophobic surface: 518.682  Hydrophilic surface: 128.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.