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IBS-ZINC02261082

 MMsINC code: MMs01817618
Type: Neutral
Formula: C23H22N2O3
SMILES:   O=C1N(C(=O)C2C1C(N1C2CCC1)C(=O)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C23H22N2O3/c1-14-9-11-16(12-10-14)25-22(27)18-17-8-5-13-24(17)20(19(18)23(25)28)21(26)15-6-3-2-4-7-15/h2-4,6-7,9-12,17-20H,5,8,13H2,1H3/t17-,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -4.70237  SlogP: 2.83012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159597  Sterimol/B1: 2.74931  Sterimol/B2: 3.89822  Sterimol/B3: 4.23057
  Sterimol/B4: 8.93091  Sterimol/L: 15.398 
 
 Surface and Volume Properties
  Accessible surface: 585.577  Positive charged surface: 359.967  Negative charged surface: 225.61  Volume: 353.25
  Hydrophobic surface: 522.848  Hydrophilic surface: 62.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.