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CHEMDIV-ZINC04879567

 MMsINC code: MMs00960007
Type: Neutral
Formula: C24H35N5O2
SMILES:   O=C(Nc1cc2c(nc(N3CCN(CC3)C)cc2C)cc1)CCC(=O)NCCC(C)C
InChI:   InChI=1/C24H35N5O2/c1-17(2)9-10-25-23(30)7-8-24(31)26-19-5-6-21-20(16-19)18(3)15-22(27-21)29-13-11-28(4)12-14-29/h5-6,15-17H,7-14H2,1-4H3,(H,25,30)(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.577 g/mol  logS: -4.43066  SlogP: 3.17602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119635  Sterimol/B1: 2.29109  Sterimol/B2: 2.66262  Sterimol/B3: 3.93193
  Sterimol/B4: 7.62591  Sterimol/L: 26.155 
 
 Surface and Volume Properties
  Accessible surface: 788.048  Positive charged surface: 613.885  Negative charged surface: 169.493  Volume: 436.5
  Hydrophobic surface: 630.823  Hydrophilic surface: 157.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00960008
CHEMDIV-ZINC04879567