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IFLAB-ZINC03007684

 MMsINC code: MMs02004521
Type: Neutral
Formula: C20H25N3O4
SMILES:   O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)NC(CC)C
InChI:   InChI=1/C20H25N3O4/c1-3-14(2)21-20(26)19(25)16-12-23(17-7-5-4-6-15(16)17)13-18(24)22-8-10-27-11-9-22/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,21,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.26052  SlogP: 1.8639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693701  Sterimol/B1: 2.2725  Sterimol/B2: 4.13781  Sterimol/B3: 5.23464
  Sterimol/B4: 8.20359  Sterimol/L: 16.8903 
 
 Surface and Volume Properties
  Accessible surface: 655.126  Positive charged surface: 451.42  Negative charged surface: 198.221  Volume: 361.25
  Hydrophobic surface: 506.618  Hydrophilic surface: 148.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.