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IFLAB-ZINC05257665

 MMsINC code: MMs02086731
Type: Neutral
Formula: C20H25N3O3
SMILES:   OC(=O)C(NCCNc1cc(ccc1)C)CC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C20H25N3O3/c1-14-6-8-16(9-7-14)23-19(24)13-18(20(25)26)22-11-10-21-17-5-3-4-15(2)12-17/h3-9,12,18,21-22H,10-11,13H2,1-2H3,(H,23,24)(H,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -3.77031  SlogP: 2.78694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459851  Sterimol/B1: 2.078  Sterimol/B2: 2.90412  Sterimol/B3: 4.62139
  Sterimol/B4: 11.8687  Sterimol/L: 18.6342 
 
 Surface and Volume Properties
  Accessible surface: 680.037  Positive charged surface: 438.881  Negative charged surface: 241.156  Volume: 354.875
  Hydrophobic surface: 526.314  Hydrophilic surface: 153.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.