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AURORAFEINCHEMIE-ZINC04082896

 MMsINC code: MMs00467404
Type: Neutral
Formula: C20H35N3O4
SMILES:   OC(=O)C1CCC(CC1)CNC(=O)C1CCN(CC1)C(=O)C(N)CC(C)C
InChI:   InChI=1/C20H35N3O4/c1-13(2)11-17(21)19(25)23-9-7-15(8-10-23)18(24)22-12-14-3-5-16(6-4-14)20(26)27/h13-17H,3-12,21H2,1-2H3,(H,22,24)(H,26,27)/t14-,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.517 g/mol  logS: -2.1739  SlogP: 1.6056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068903  Sterimol/B1: 2.50754  Sterimol/B2: 2.59754  Sterimol/B3: 5.3256
  Sterimol/B4: 8.52595  Sterimol/L: 18.6795 
 
 Surface and Volume Properties
  Accessible surface: 679.45  Positive charged surface: 506.443  Negative charged surface: 173.008  Volume: 380.5
  Hydrophobic surface: 439.575  Hydrophilic surface: 239.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.