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IFLAB-ZINC02716413

 MMsINC code: MMs02000916
Type: Neutral
Formula: C25H30N2O3
SMILES:   O(CC(=O)NC1CCCCC1)c1c2c(ccc1)C(=O)N(CC2)Cc1ccc(cc1)C
InChI:   InChI=1/C25H30N2O3/c1-18-10-12-19(13-11-18)16-27-15-14-21-22(25(27)29)8-5-9-23(21)30-17-24(28)26-20-6-3-2-4-7-20/h5,8-13,20H,2-4,6-7,14-17H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -5.5448  SlogP: 4.28759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427075  Sterimol/B1: 2.28372  Sterimol/B2: 2.73886  Sterimol/B3: 6.07134
  Sterimol/B4: 8.14763  Sterimol/L: 21.8144 
 
 Surface and Volume Properties
  Accessible surface: 733.777  Positive charged surface: 511.433  Negative charged surface: 222.344  Volume: 410.375
  Hydrophobic surface: 653.784  Hydrophilic surface: 79.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.