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CHEMDIV-ZINC06737950

 MMsINC code: MMs01006221
Type: Neutral
Formula: C21H21N3O3
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCO)cc2N1CCCCC1
InChI:   InChI=1/C21H21N3O3/c25-11-8-22-15-12-16(24-9-4-1-5-10-24)19-18-17(15)20(26)13-6-2-3-7-14(13)21(18)27-23-19/h2-3,6-7,12,22,25H,1,4-5,8-11H2

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Potential Energy
Epot(MMFF94)=187.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -4.97588  SlogP: 3.4337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551509  Sterimol/B1: 2.96912  Sterimol/B2: 3.59363  Sterimol/B3: 3.64289
  Sterimol/B4: 9.57509  Sterimol/L: 16.5654 
 
 Surface and Volume Properties
  Accessible surface: 609.716  Positive charged surface: 419.889  Negative charged surface: 184.292  Volume: 338.25
  Hydrophobic surface: 474.216  Hydrophilic surface: 135.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.