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CHEMDIV-ZINC04920773

 MMsINC code: MMs00967667
Type: Neutral
Formula: C20H27N3O2
SMILES:   o1nc(nc1CCC(=O)NC1CCCC(C)C1C)-c1ccc(cc1)C
InChI:   InChI=1/C20H27N3O2/c1-13-7-9-16(10-8-13)20-22-19(25-23-20)12-11-18(24)21-17-6-4-5-14(2)15(17)3/h7-10,14-15,17H,4-6,11-12H2,1-3H3,(H,21,24)/t14-,15+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -5.9353  SlogP: 3.91849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483123  Sterimol/B1: 3.07702  Sterimol/B2: 3.66322  Sterimol/B3: 4.06769
  Sterimol/B4: 5.85178  Sterimol/L: 19.5998 
 
 Surface and Volume Properties
  Accessible surface: 644.485  Positive charged surface: 424.179  Negative charged surface: 220.307  Volume: 347.375
  Hydrophobic surface: 531.899  Hydrophilic surface: 112.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.