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CHEMDIV-ZINC02912551

 MMsINC code: MMs00889615
Type: Neutral
Formula: C21H23N3O3
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCc1cc(OC)ccc1)cccc2
InChI:   InChI=1/C21H23N3O3/c1-26-17-8-4-6-15(12-17)13-22-20(25)16-7-5-11-24(14-16)21-23-18-9-2-3-10-19(18)27-21/h2-4,6,8-10,12,16H,5,7,11,13-14H2,1H3,(H,22,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.84375  SlogP: 3.6356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501368  Sterimol/B1: 2.98617  Sterimol/B2: 3.35178  Sterimol/B3: 4.10659
  Sterimol/B4: 9.73039  Sterimol/L: 16.0835 
 
 Surface and Volume Properties
  Accessible surface: 661.381  Positive charged surface: 456.498  Negative charged surface: 204.883  Volume: 355.125
  Hydrophobic surface: 562.89  Hydrophilic surface: 98.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.