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CHEMDIV-ZINC06737970

 MMsINC code: MMs01006244
Type: Neutral
Formula: C22H24N4O3
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCC)cc2N1CCN(CC1)CCO
InChI:   InChI=1/C22H24N4O3/c1-2-23-16-13-17(26-9-7-25(8-10-26)11-12-27)20-19-18(16)21(28)14-5-3-4-6-15(14)22(19)29-24-20/h3-6,13,23,27H,2,7-12H2,1H3

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Potential Energy
Epot(MMFF94)=220.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -4.59567  SlogP: 2.5853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040456  Sterimol/B1: 2.14257  Sterimol/B2: 3.53689  Sterimol/B3: 3.7228
  Sterimol/B4: 10.0942  Sterimol/L: 18.8211 
 
 Surface and Volume Properties
  Accessible surface: 659.147  Positive charged surface: 471.107  Negative charged surface: 181.784  Volume: 370.25
  Hydrophobic surface: 497.353  Hydrophilic surface: 161.794
 
 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


MMs01006245
CHEMDIV-ZINC06737970