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CHEMDIV-ZINC06738023

 MMsINC code: MMs01006307
Type: Neutral
Formula: C23H26N4O3
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC)cc2N1CCN(CC1)CC
InChI:   InChI=1/C23H26N4O3/c1-3-26-9-11-27(12-10-26)18-14-17(24-8-13-29-2)19-20-21(18)25-30-23(20)16-7-5-4-6-15(16)22(19)28/h4-7,14,24H,3,8-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=224.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -4.94085  SlogP: 3.2394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496879  Sterimol/B1: 2.57492  Sterimol/B2: 4.63885  Sterimol/B3: 6.24846
  Sterimol/B4: 8.18186  Sterimol/L: 18.6588 
 
 Surface and Volume Properties
  Accessible surface: 686.06  Positive charged surface: 514.1  Negative charged surface: 166.604  Volume: 390.25
  Hydrophobic surface: 572.576  Hydrophilic surface: 113.484
 
 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


MMs01006308
CHEMDIV-ZINC06738023