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ENAMINE-ZINC06600373

 MMsINC code: MMs01682778
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C(Nc1ccccc1)c1ccccc1NC(=O)CN1CCCC1c1n(ccc1)C
InChI:   InChI=1/C24H26N4O2/c1-27-15-7-13-21(27)22-14-8-16-28(22)17-23(29)26-20-12-6-5-11-19(20)24(30)25-18-9-3-2-4-10-18/h2-7,9-13,15,22H,8,14,16-17H2,1H3,(H,25,30)(H,26,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -4.26528  SlogP: 4.5077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899349  Sterimol/B1: 3.64946  Sterimol/B2: 4.088  Sterimol/B3: 6.07639
  Sterimol/B4: 8.83784  Sterimol/L: 18.6097 
 
 Surface and Volume Properties
  Accessible surface: 708.243  Positive charged surface: 454.965  Negative charged surface: 253.278  Volume: 397.375
  Hydrophobic surface: 635.572  Hydrophilic surface: 72.671
 
 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


MMs01682779
ENAMINE-ZINC06600373