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ANALYTICONDISCOVERY-ZINC05396135

 MMsINC code: MMs00035644
Type: Ionized
Formula: C24H36N5O2+
SMILES:   O1C2C(OCC2[NH2+]Cc2ccc(N(C)C)cc2)C(n2nnc(c2)CC2CCCCC2)C1
InChI:   InChI=1/C24H35N5O2/c1-28(2)20-10-8-18(9-11-20)13-25-21-15-30-24-22(16-31-23(21)24)29-14-19(26-27-29)12-17-6-4-3-5-7-17/h8-11,14,17,21-25H,3-7,12-13,15-16H2,1-2H3/p+1/t21-,22-,23+,24+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.585 g/mol  logS: -4.24523  SlogP: 2.29967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468412  Sterimol/B1: 2.39068  Sterimol/B2: 2.78726  Sterimol/B3: 5.33823
  Sterimol/B4: 8.12768  Sterimol/L: 22.1904 
 
 Surface and Volume Properties
  Accessible surface: 763.669  Positive charged surface: 612.304  Negative charged surface: 151.365  Volume: 436
  Hydrophobic surface: 665.824  Hydrophilic surface: 97.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00035643
ANALYTICONDISCOVERY-ZINC05396135