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CHEMDIV-ZINC04938788

 MMsINC code: MMs00971568
Type: Neutral
Formula: C24H32N4O2
SMILES:   O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCCCN1CC(CC(C1)C)C)cccc2)C
InChI:   InChI=1/C24H32N4O2/c1-16-12-17(2)15-28(14-16)11-7-10-25-23(29)21-13-19-22(26(21)3)18-8-5-6-9-20(18)27(4)24(19)30/h5-6,8-9,13,16-17H,7,10-12,14-15H2,1-4H3,(H,25,29)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -3.89219  SlogP: 3.7391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298671  Sterimol/B1: 2.36783  Sterimol/B2: 3.32386  Sterimol/B3: 6.19192
  Sterimol/B4: 7.05643  Sterimol/L: 21.0895 
 
 Surface and Volume Properties
  Accessible surface: 726.262  Positive charged surface: 528.833  Negative charged surface: 197.429  Volume: 413.875
  Hydrophobic surface: 594.451  Hydrophilic surface: 131.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs00971569
CHEMDIV-ZINC04938788