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PUBCHEM-ZINC03873576

 MMsINC code: MMs03081977
Type: Neutral
Formula: C19H29N3O4
SMILES:   O=C(NC(CCc1ccccc1)C(=O)NC)C(CC(C)C)CC(=O)NO
InChI:   InChI=1/C19H29N3O4/c1-13(2)11-15(12-17(23)22-26)18(24)21-16(19(25)20-3)10-9-14-7-5-4-6-8-14/h4-8,13,15-16,26H,9-12H2,1-3H3,(H,20,25)(H,21,24)(H,22,23)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.458 g/mol  logS: -3.56004  SlogP: 1.40777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812216  Sterimol/B1: 1.969  Sterimol/B2: 3.29685  Sterimol/B3: 5.13082
  Sterimol/B4: 9.49769  Sterimol/L: 17.9363 
 
 Surface and Volume Properties
  Accessible surface: 648.425  Positive charged surface: 436.324  Negative charged surface: 212.101  Volume: 363.375
  Hydrophobic surface: 433.559  Hydrophilic surface: 214.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.