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CHEMBRIDGE-ZINC04858246

 MMsINC code: MMs00804288
Type: Neutral
Formula: C23H28N2O3
SMILES:   O1CCCC1CNC(=O)c1ccccc1NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H28N2O3/c1-23(2,3)17-12-10-16(11-13-17)21(26)25-20-9-5-4-8-19(20)22(27)24-15-18-7-6-14-28-18/h4-5,8-13,18H,6-7,14-15H2,1-3H3,(H,24,27)(H,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -6.2156  SlogP: 4.1452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295772  Sterimol/B1: 2.09045  Sterimol/B2: 3.74244  Sterimol/B3: 4.77207
  Sterimol/B4: 9.24089  Sterimol/L: 18.7049 
 
 Surface and Volume Properties
  Accessible surface: 687.675  Positive charged surface: 462.393  Negative charged surface: 225.283  Volume: 385.5
  Hydrophobic surface: 568.329  Hydrophilic surface: 119.346
 
 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.