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ANALYTICONDISCOVERY-ZINC05396717

 MMsINC code: MMs00035878
Type: Ionized
Formula: C24H30N5O3+
SMILES:   O1C2C(OCC2[NH2+]Cc2ccc(N(C)C)cc2)C(n2nnc(c2)COc2ccccc2)C1
InChI:   InChI=1/C24H29N5O3/c1-28(2)19-10-8-17(9-11-19)12-25-21-15-31-24-22(16-32-23(21)24)29-13-18(26-27-29)14-30-20-6-4-3-5-7-20/h3-11,13,21-25H,12,14-16H2,1-2H3/p+1/t21-,22-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.536 g/mol  logS: -3.22721  SlogP: 2.0223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050747  Sterimol/B1: 2.12629  Sterimol/B2: 4.44258  Sterimol/B3: 5.39621
  Sterimol/B4: 9.0311  Sterimol/L: 19.7336 
 
 Surface and Volume Properties
  Accessible surface: 776.728  Positive charged surface: 554.033  Negative charged surface: 222.695  Volume: 431.625
  Hydrophobic surface: 662.657  Hydrophilic surface: 114.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00035877
ANALYTICONDISCOVERY-ZINC05396717