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COMGENEX-ZINC06764729

 MMsINC code: MMs01200174
Type: Neutral
Formula: C18H25N3O3
SMILES:   O1N=C(CC1C(=O)NC(C(=O)NCC(C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C18H25N3O3/c1-11(2)10-19-17(22)13(4)20-18(23)16-9-15(21-24-16)14-7-5-12(3)6-8-14/h5-8,11,13,16H,9-10H2,1-4H3,(H,19,22)(H,20,23)/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.416 g/mol  logS: -3.82512  SlogP: 1.76492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331432  Sterimol/B1: 2.43304  Sterimol/B2: 3.46046  Sterimol/B3: 3.87401
  Sterimol/B4: 6.60096  Sterimol/L: 21.1584 
 
 Surface and Volume Properties
  Accessible surface: 634.796  Positive charged surface: 396.778  Negative charged surface: 238.018  Volume: 333
  Hydrophobic surface: 453.575  Hydrophilic surface: 181.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.