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CHEMDIV-ZINC06808895

 MMsINC code: MMs01036409
Type: Neutral
Formula: C24H29N5O2
SMILES:   O=C1N(CCC1)CCCNC(=O)CC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C
InChI:   InChI=1/C24H29N5O2/c1-16-20(15-21(30)25-12-8-14-28-13-7-11-22(28)31)18(3)29-24(26-16)23(17(2)27-29)19-9-5-4-6-10-19/h4-6,9-10H,7-8,11-15H2,1-3H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.529 g/mol  logS: -4.52149  SlogP: 3.71432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431129  Sterimol/B1: 2.40045  Sterimol/B2: 2.42902  Sterimol/B3: 5.72788
  Sterimol/B4: 7.27906  Sterimol/L: 21.9812 
 
 Surface and Volume Properties
  Accessible surface: 763.999  Positive charged surface: 512.71  Negative charged surface: 251.29  Volume: 420.25
  Hydrophobic surface: 665.55  Hydrophilic surface: 98.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.