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PUBCHEM-ZINC04894871

 MMsINC code: MMs03182285
Type: Neutral
Formula: C16H23N3O3
SMILES:   O=C(NC(Cc1ccccc1)C(=O)N)C(NC(=O)C)C(C)C
InChI:   InChI=1/C16H23N3O3/c1-10(2)14(18-11(3)20)16(22)19-13(15(17)21)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H2,17,21)(H,18,20)(H,19,22)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.378 g/mol  logS: -2.78172  SlogP: 0.35987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126694  Sterimol/B1: 1.969  Sterimol/B2: 3.49702  Sterimol/B3: 5.20323
  Sterimol/B4: 8.05937  Sterimol/L: 14.019 
 
 Surface and Volume Properties
  Accessible surface: 536.109  Positive charged surface: 334.586  Negative charged surface: 201.523  Volume: 302.625
  Hydrophobic surface: 351.262  Hydrophilic surface: 184.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.