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IBS-ZINC02360230

 MMsINC code: MMs01843004
Type: Neutral
Formula: C24H23N3O2
SMILES:   O=C1NC(C(C(=O)Nc2cc(ccc2C)C)C(N1)=C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C24H23N3O2/c1-14-11-12-15(2)20(13-14)26-23(28)21-16(3)25-24(29)27-22(21)19-10-6-8-17-7-4-5-9-18(17)19/h4-13,21-22H,3H2,1-2H3,(H,26,28)(H2,25,27,29)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -6.34803  SlogP: 4.67464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129662  Sterimol/B1: 2.69892  Sterimol/B2: 3.5581  Sterimol/B3: 5.75721
  Sterimol/B4: 7.82334  Sterimol/L: 16.3763 
 
 Surface and Volume Properties
  Accessible surface: 643.12  Positive charged surface: 363.844  Negative charged surface: 270.819  Volume: 377.625
  Hydrophobic surface: 518.798  Hydrophilic surface: 124.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.