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CHEMDIV-ZINC06737954

 MMsINC code: MMs01006225
Type: Neutral
Formula: C22H23N3O3
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCO)cc2N1CC(CCC1)C
InChI:   InChI=1/C22H23N3O3/c1-13-5-4-9-25(12-13)17-11-16(23-8-10-26)18-19-20(17)24-28-22(19)15-7-3-2-6-14(15)21(18)27/h2-3,6-7,11,13,23,26H,4-5,8-10,12H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=192.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -5.17765  SlogP: 3.6797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766766  Sterimol/B1: 2.40299  Sterimol/B2: 4.40051  Sterimol/B3: 6.09643
  Sterimol/B4: 8.29696  Sterimol/L: 16.7361 
 
 Surface and Volume Properties
  Accessible surface: 628.236  Positive charged surface: 435.641  Negative charged surface: 187.164  Volume: 356.75
  Hydrophobic surface: 475.386  Hydrophilic surface: 152.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.