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CHEMDIV-ZINC03895868

 MMsINC code: MMs00917638
Type: Neutral
Formula: C20H31N3O2
SMILES:   O=C(NC(CC(C)C)C(=O)NCc1ncccc1)C1CCC(CC1)C
InChI:   InChI=1/C20H31N3O2/c1-14(2)12-18(20(25)22-13-17-6-4-5-11-21-17)23-19(24)16-9-7-15(3)8-10-16/h4-6,11,14-16,18H,7-10,12-13H2,1-3H3,(H,22,25)(H,23,24)/t15-,16+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.487 g/mol  logS: -4.52752  SlogP: 3.3214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921584  Sterimol/B1: 2.0639  Sterimol/B2: 4.05067  Sterimol/B3: 6.0889
  Sterimol/B4: 6.87847  Sterimol/L: 17.3636 
 
 Surface and Volume Properties
  Accessible surface: 638.276  Positive charged surface: 464.01  Negative charged surface: 174.266  Volume: 362.875
  Hydrophobic surface: 518.638  Hydrophilic surface: 119.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.