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CHEMDIV-ZINC06806891

 MMsINC code: MMs01034346
Type: Neutral
Formula: C20H25N3O3
SMILES:   O1CCOc2c1cc(cc2)C(NC(=O)Cn1nc2CCC(Cc2c1)C)C
InChI:   InChI=1/C20H25N3O3/c1-13-3-5-17-16(9-13)11-23(22-17)12-20(24)21-14(2)15-4-6-18-19(10-15)26-8-7-25-18/h4,6,10-11,13-14H,3,5,7-9,12H2,1-2H3,(H,21,24)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -3.83624  SlogP: 3.01834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388969  Sterimol/B1: 3.98431  Sterimol/B2: 3.99792  Sterimol/B3: 4.0132
  Sterimol/B4: 4.17606  Sterimol/L: 20.827 
 
 Surface and Volume Properties
  Accessible surface: 649.193  Positive charged surface: 489.383  Negative charged surface: 159.81  Volume: 349.25
  Hydrophobic surface: 528.011  Hydrophilic surface: 121.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.