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IBS-ZINC02430561

 MMsINC code: MMs01861621
Type: Neutral
Formula: C24H23N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)C(CC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H23N3O2/c1-2-19(17-11-7-4-8-12-17)23(29)27-24-25-15-20-21(26-24)13-18(14-22(20)28)16-9-5-3-6-10-16/h3-12,15,18-19H,2,13-14H2,1H3,(H,25,26,27,29)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -5.86548  SlogP: 4.52157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418583  Sterimol/B1: 2.23376  Sterimol/B2: 2.98812  Sterimol/B3: 4.29682
  Sterimol/B4: 8.33414  Sterimol/L: 20.3926 
 
 Surface and Volume Properties
  Accessible surface: 675.93  Positive charged surface: 427.785  Negative charged surface: 248.145  Volume: 377.375
  Hydrophobic surface: 551.465  Hydrophilic surface: 124.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.