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ANALYTICONDISCOVERY-ZINC04260192

 MMsINC code: MMs00034298
Type: Neutral
Formula: C24H29N5O4
SMILES:   O=C1N2C(CN(CC2)C(=O)C2CCN(CC2)C(=O)C)C(=O)NC1Cc1c2c([nH]c1)c
ccc2
InChI:   InChI=1/C24H29N5O4/c1-15(30)27-8-6-16(7-9-27)23(32)28-10-11-29-21(14-28)22(31)26-20(24(29)33)12-17-13-25-19-5-3-2-4-18(17)19/h2-5,13,16,20-21,25H,6-12,14H2,1H3,(H,26,31)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.527 g/mol  logS: -2.69602  SlogP: 0.50667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508033  Sterimol/B1: 2.35194  Sterimol/B2: 5.08794  Sterimol/B3: 5.39074
  Sterimol/B4: 5.85199  Sterimol/L: 20.5163 
 
 Surface and Volume Properties
  Accessible surface: 696.298  Positive charged surface: 463.174  Negative charged surface: 230.515  Volume: 418
  Hydrophobic surface: 499.127  Hydrophilic surface: 197.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.