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IBS-ZINC02362375

 MMsINC code: MMs01843606
Type: Neutral
Formula: C21H28N2O3
SMILES:   O1CCCC1CN(CC1=Cc2cc(ccc2NC1=O)C)C(=O)C(C)(C)C
InChI:   InChI=1/C21H28N2O3/c1-14-7-8-18-15(10-14)11-16(19(24)22-18)12-23(20(25)21(2,3)4)13-17-6-5-9-26-17/h7-8,10-11,17H,5-6,9,12-13H2,1-4H3,(H,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -4.07297  SlogP: 3.38422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870822  Sterimol/B1: 3.3359  Sterimol/B2: 4.50891  Sterimol/B3: 4.61107
  Sterimol/B4: 5.62373  Sterimol/L: 17.092 
 
 Surface and Volume Properties
  Accessible surface: 608.404  Positive charged surface: 426.148  Negative charged surface: 182.256  Volume: 358
  Hydrophobic surface: 494.08  Hydrophilic surface: 114.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.