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CHEMDIV-ZINC06737967

 MMsINC code: MMs01006240
Type: Neutral
Formula: C22H23N3O2
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCC)cc2N1CC(CCC1)C
InChI:   InChI=1/C22H23N3O2/c1-3-23-16-11-17(25-10-6-7-13(2)12-25)20-19-18(16)21(26)14-8-4-5-9-15(14)22(19)27-24-20/h4-5,8-9,11,13,23H,3,6-7,10,12H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=179.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -5.7074  SlogP: 4.7073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744933  Sterimol/B1: 2.13389  Sterimol/B2: 4.11186  Sterimol/B3: 4.39561
  Sterimol/B4: 10.0474  Sterimol/L: 16.7206 
 
 Surface and Volume Properties
  Accessible surface: 615.904  Positive charged surface: 416.432  Negative charged surface: 193.488  Volume: 351.875
  Hydrophobic surface: 490.742  Hydrophilic surface: 125.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.