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IBS-ZINC02311545

 MMsINC code: MMs01829600
Type: Neutral
Formula: C23H27N3O3
SMILES:   O(CC(=O)N\N=C\1/c2c(N(CCC)C/1=O)cccc2)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C23H27N3O3/c1-5-12-26-19-9-7-6-8-18(19)22(23(26)28)25-24-21(27)14-29-20-13-16(4)10-11-17(20)15(2)3/h6-11,13,15H,5,12,14H2,1-4H3,(H,24,27)/b25-22-

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Potential Energy
Epot(MMFF94)=120.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -6.35252  SlogP: 3.77432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218089  Sterimol/B1: 2.7022  Sterimol/B2: 3.18877  Sterimol/B3: 4.03461
  Sterimol/B4: 9.53427  Sterimol/L: 18.2886 
 
 Surface and Volume Properties
  Accessible surface: 724.158  Positive charged surface: 467.855  Negative charged surface: 256.303  Volume: 394.625
  Hydrophobic surface: 559.726  Hydrophilic surface: 164.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.