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ANALYTICONDISCOVERY-ZINC05398986

 MMsINC code: MMs00036272
Type: Neutral
Formula: C23H26N4O2
SMILES:   O1C2C(OCC2n2nnc(c2)-c2ccccc2)C(NCCCc2ccccc2)C1
InChI:   InChI=1/C23H26N4O2/c1-3-8-17(9-4-1)10-7-13-24-20-15-28-23-21(16-29-22(20)23)27-14-19(25-26-27)18-11-5-2-6-12-18/h1-6,8-9,11-12,14,20-24H,7,10,13,15-16H2/t20-,21-,22+,23+/m0/s1

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Potential Energy
Epot(MMFF94)=102.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -4.01141  SlogP: 2.97027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469873  Sterimol/B1: 2.88801  Sterimol/B2: 3.53963  Sterimol/B3: 4.21079
  Sterimol/B4: 7.84667  Sterimol/L: 20.8917 
 
 Surface and Volume Properties
  Accessible surface: 710.299  Positive charged surface: 445.895  Negative charged surface: 264.404  Volume: 387.125
  Hydrophobic surface: 618.023  Hydrophilic surface: 92.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00036273
ANALYTICONDISCOVERY-ZINC05398986