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IBS-ZINC06661536

 MMsINC code: MMs01961975
Type: Neutral
Formula: C21H21N3O3
SMILES:   O=C1Nc2c(cc(cc2)C)C1CC1=Nc2c(cccc2)C(=O)N1CCCO
InChI:   InChI=1/C21H21N3O3/c1-13-7-8-18-15(11-13)16(20(26)23-18)12-19-22-17-6-3-2-5-14(17)21(27)24(19)9-4-10-25/h2-3,5-8,11,16,25H,4,9-10,12H2,1H3,(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -4.49539  SlogP: 2.98922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117125  Sterimol/B1: 2.4635  Sterimol/B2: 5.37977  Sterimol/B3: 6.09938
  Sterimol/B4: 7.38412  Sterimol/L: 16.398 
 
 Surface and Volume Properties
  Accessible surface: 614.83  Positive charged surface: 397.623  Negative charged surface: 217.207  Volume: 345.875
  Hydrophobic surface: 465.84  Hydrophilic surface: 148.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.