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IBS-ZINC04777126

 MMsINC code: MMs01892715
Type: Neutral
Formula: C21H21N3O3
SMILES:   o1cccc1CCNc1nc2CC(CC(=O)c2cn1)c1ccc(OC)cc1
InChI:   InChI=1/C21H21N3O3/c1-26-16-6-4-14(5-7-16)15-11-19-18(20(25)12-15)13-23-21(24-19)22-9-8-17-3-2-10-27-17/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,22,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -4.54481  SlogP: 3.64544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035654  Sterimol/B1: 2.32503  Sterimol/B2: 2.68346  Sterimol/B3: 4.65764
  Sterimol/B4: 7.38303  Sterimol/L: 21.9632 
 
 Surface and Volume Properties
  Accessible surface: 655.9  Positive charged surface: 441.738  Negative charged surface: 214.161  Volume: 346.5
  Hydrophobic surface: 541.329  Hydrophilic surface: 114.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.