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PUBCHEM-ZINC00755395

 MMsINC code: MMs02737709
Type: Neutral
Formula: C26H30N4O
SMILES:   O=C(N1CCN(CC1)c1nc(c2cc(ccc2n1)C)-c1ccccc1)C1CCCCC1
InChI:   InChI=1/C26H30N4O/c1-19-12-13-23-22(18-19)24(20-8-4-2-5-9-20)28-26(27-23)30-16-14-29(15-17-30)25(31)21-10-6-3-7-11-21/h2,4-5,8-9,12-13,18,21H,3,6-7,10-11,14-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.553 g/mol  logS: -7.60261  SlogP: 4.83412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396292  Sterimol/B1: 2.83152  Sterimol/B2: 3.72063  Sterimol/B3: 3.74066
  Sterimol/B4: 9.17245  Sterimol/L: 19.0374 
 
 Surface and Volume Properties
  Accessible surface: 722.749  Positive charged surface: 507.116  Negative charged surface: 208.338  Volume: 421
  Hydrophobic surface: 660.195  Hydrophilic surface: 62.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.