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CHEMDIV-ZINC03025501

MMsINC code: MMs00904309

Type: Neutral
Formula: C21H25N3O2
SMILES:   O(CCCNC(=O)c1cc2ncn(c2cc1)-c1ccc(cc1)CC)CC
InChI:   InChI=1/C21H25N3O2/c1-3-16-6-9-18(10-7-16)24-15-23-19-14-17(8-11-20(19)24)21(25)22-12-5-13-26-4-2/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.9804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -5.32934  SlogP: 3.74427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153297  Sterimol/B1: 2.51209  Sterimol/B2: 2.72742  Sterimol/B3: 3.85685
  Sterimol/B4: 7.66892  Sterimol/L: 22.4932 
 
 Surface and Volume Properties
  Accessible surface: 688.772  Positive charged surface: 467.781  Negative charged surface: 220.992  Volume: 359.625
  Hydrophobic surface: 563.001  Hydrophilic surface: 125.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.