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CHEMDIV-ZINC03895974

 MMsINC code: MMs00917706
Type: Neutral
Formula: C20H31N3O2
SMILES:   O=C(NC(C(CC)C)C(=O)NCc1ncccc1)C1CCC(CC1)C
InChI:   InChI=1/C20H31N3O2/c1-4-15(3)18(20(25)22-13-17-7-5-6-12-21-17)23-19(24)16-10-8-14(2)9-11-16/h5-7,12,14-16,18H,4,8-11,13H2,1-3H3,(H,22,25)(H,23,24)/t14-,15-,16+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.487 g/mol  logS: -4.21407  SlogP: 3.3214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132396  Sterimol/B1: 2.21594  Sterimol/B2: 3.53854  Sterimol/B3: 6.48637
  Sterimol/B4: 7.74035  Sterimol/L: 16.3585 
 
 Surface and Volume Properties
  Accessible surface: 641.49  Positive charged surface: 466.576  Negative charged surface: 174.914  Volume: 360
  Hydrophobic surface: 529.548  Hydrophilic surface: 111.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.