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ANALYTICONDISCOVERY-ZINC05396717

 MMsINC code: MMs00035877
Type: Neutral
Formula: C24H29N5O3
SMILES:   O1C2C(OCC2n2nnc(c2)COc2ccccc2)C(NCc2ccc(N(C)C)cc2)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/t21-,22-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.528 g/mol  logS: -3.2516  SlogP: 3.0485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557996  Sterimol/B1: 2.13703  Sterimol/B2: 4.13305  Sterimol/B3: 5.53201
  Sterimol/B4: 8.5996  Sterimol/L: 20.3463 
 
 Surface and Volume Properties
  Accessible surface: 774.614  Positive charged surface: 539.533  Negative charged surface: 235.081  Volume: 424.75
  Hydrophobic surface: 659.961  Hydrophilic surface: 114.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00035878
ANALYTICONDISCOVERY-ZINC05396717