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ANALYTICONDISCOVERY-ZINC04277805

 MMsINC code: MMs00035339
Type: Neutral
Formula: C20H30N4O5
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C1N(CCNC1)C(=O)NC(C)C)C(OC)=O
InChI:   InChI=1/C20H30N4O5/c1-13(2)22-20(27)24-10-9-21-12-17(24)18(25)23-16(19(26)29-4)11-14-5-7-15(28-3)8-6-14/h5-8,13,16-17,21H,9-12H2,1-4H3,(H,22,27)(H,23,25)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.483 g/mol  logS: -2.52903  SlogP: 0.28727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158503  Sterimol/B1: 2.24446  Sterimol/B2: 5.7806  Sterimol/B3: 6.27778
  Sterimol/B4: 7.9218  Sterimol/L: 14.6396 
 
 Surface and Volume Properties
  Accessible surface: 643.643  Positive charged surface: 514.689  Negative charged surface: 128.954  Volume: 394.125
  Hydrophobic surface: 520.339  Hydrophilic surface: 123.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.