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CHEMDIV-ZINC04111619

 MMsINC code: MMs00927241
Type: Neutral
Formula: C20H31N3O4
SMILES:   O(C)c1cc(NC(=O)N(C(CC)C)C2CCN(CC2)C(OCC)=O)ccc1
InChI:   InChI=1/C20H31N3O4/c1-5-15(3)23(17-10-12-22(13-11-17)20(25)27-6-2)19(24)21-16-8-7-9-18(14-16)26-4/h7-9,14-15,17H,5-6,10-13H2,1-4H3,(H,21,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.485 g/mol  logS: -3.25176  SlogP: 3.9485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115052  Sterimol/B1: 2.35747  Sterimol/B2: 3.54184  Sterimol/B3: 6.81076
  Sterimol/B4: 8.66681  Sterimol/L: 18.0883 
 
 Surface and Volume Properties
  Accessible surface: 680.475  Positive charged surface: 506.718  Negative charged surface: 173.757  Volume: 382.375
  Hydrophobic surface: 561.347  Hydrophilic surface: 119.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.