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PUBCHEM-ZINC05308720

 MMsINC code: MMs03236428
Type: Neutral
Formula: C22H29N3O
SMILES:   OC(C(n1nnc2c1cccc2)(CCCCCC)C)c1ccc(cc1)C
InChI:   InChI=1/C22H29N3O/c1-4-5-6-9-16-22(3,21(26)18-14-12-17(2)13-15-18)25-20-11-8-7-10-19(20)23-24-25/h7-8,10-15,21,26H,4-6,9,16H2,1-3H3/t21-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=88.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.494 g/mol  logS: -6.00702  SlogP: 5.56592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915132  Sterimol/B1: 3.0563  Sterimol/B2: 3.85555  Sterimol/B3: 4.97633
  Sterimol/B4: 7.62424  Sterimol/L: 18.4022 
 
 Surface and Volume Properties
  Accessible surface: 628.324  Positive charged surface: 390.179  Negative charged surface: 238.145  Volume: 371.25
  Hydrophobic surface: 521.253  Hydrophilic surface: 107.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.