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PUBCHEM-ZINC00545000

 MMsINC code: MMs02701438
Type: Neutral
Formula: C21H21N3O2
SMILES:   o1cccc1CCNc1nc2CC(CC(=O)c2cn1)c1ccc(cc1)C
InChI:   InChI=1/C21H21N3O2/c1-14-4-6-15(7-5-14)16-11-19-18(20(25)12-16)13-23-21(24-19)22-9-8-17-3-2-10-26-17/h2-7,10,13,16H,8-9,11-12H2,1H3,(H,22,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -4.96835  SlogP: 3.94526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338821  Sterimol/B1: 2.13257  Sterimol/B2: 3.42318  Sterimol/B3: 4.03024
  Sterimol/B4: 7.03757  Sterimol/L: 21.34 
 
 Surface and Volume Properties
  Accessible surface: 642.745  Positive charged surface: 407.034  Negative charged surface: 235.711  Volume: 343.75
  Hydrophobic surface: 539.869  Hydrophilic surface: 102.876
 
 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.