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ENAMINE-ZINC03351357

 MMsINC code: MMs01389836
Type: Neutral
Formula: C23H30N2O2
SMILES:   O=C(NC(C(C)C)C(=O)NCc1ccccc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H30N2O2/c1-16(2)20(22(27)24-15-17-9-7-6-8-10-17)25-21(26)18-11-13-19(14-12-18)23(3,4)5/h6-14,16,20H,15H2,1-5H3,(H,24,27)(H,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -6.22181  SlogP: 4.3213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592139  Sterimol/B1: 2.22047  Sterimol/B2: 3.16491  Sterimol/B3: 5.57774
  Sterimol/B4: 6.75309  Sterimol/L: 20.6646 
 
 Surface and Volume Properties
  Accessible surface: 684.938  Positive charged surface: 427.983  Negative charged surface: 256.955  Volume: 385.375
  Hydrophobic surface: 537.498  Hydrophilic surface: 147.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.