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IBS-ZINC06624042

 MMsINC code: MMs01957984
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)NCC)c2c(N(C)C1=O)cccc2
InChI:   InChI=1/C23H24N4O3/c1-4-24-22(29)27-12-11-15-16-13-14(30-3)9-10-18(16)25-20(15)23(27)17-7-5-6-8-19(17)26(2)21(23)28/h5-10,13,25H,4,11-12H2,1-3H3,(H,24,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -4.28336  SlogP: 3.29557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150299  Sterimol/B1: 2.2723  Sterimol/B2: 4.40538  Sterimol/B3: 5.48057
  Sterimol/B4: 10.1508  Sterimol/L: 17.1194 
 
 Surface and Volume Properties
  Accessible surface: 660.167  Positive charged surface: 465.799  Negative charged surface: 189.239  Volume: 383.25
  Hydrophobic surface: 568.588  Hydrophilic surface: 91.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.