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NIH-ZINC03046194

 MMsINC code: MMs02525682
Type: Neutral
Formula: C23H33N5O2
SMILES:   O=C(N1CCc2c1cccc2)C(n1ccnc1)CC(=O)NCC(CN(CC)CC)C
InChI:   InChI=1/C23H33N5O2/c1-4-26(5-2)16-18(3)15-25-22(29)14-21(27-13-11-24-17-27)23(30)28-12-10-19-8-6-7-9-20(19)28/h6-9,11,13,17-18,21H,4-5,10,12,14-16H2,1-3H3,(H,25,29)/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.55 g/mol  logS: -2.96776  SlogP: 2.59317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617406  Sterimol/B1: 2.52639  Sterimol/B2: 2.60742  Sterimol/B3: 5.87409
  Sterimol/B4: 8.18341  Sterimol/L: 22.0385 
 
 Surface and Volume Properties
  Accessible surface: 734.652  Positive charged surface: 535.662  Negative charged surface: 198.99  Volume: 422.625
  Hydrophobic surface: 600.891  Hydrophilic surface: 133.761
 
 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


MMs02525683
NIH-ZINC03046194