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NIH-ZINC01343518

 MMsINC code: MMs02523402
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C(C)c1cc(NC(=O)N2CCCC2C(=O)NC2CCCCC2)ccc1
InChI:   InChI=1/C20H27N3O3/c1-14(24)15-7-5-10-17(13-15)22-20(26)23-12-6-11-18(23)19(25)21-16-8-3-2-4-9-16/h5,7,10,13,16,18H,2-4,6,8-9,11-12H2,1H3,(H,21,25)(H,22,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -3.83056  SlogP: 3.3344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354472  Sterimol/B1: 2.46234  Sterimol/B2: 3.15008  Sterimol/B3: 3.16254
  Sterimol/B4: 11.0173  Sterimol/L: 16.537 
 
 Surface and Volume Properties
  Accessible surface: 638.102  Positive charged surface: 448.2  Negative charged surface: 189.902  Volume: 355.75
  Hydrophobic surface: 544.109  Hydrophilic surface: 93.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.