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NCID-ZINC05086492

 MMsINC code: MMs02439465
Type: Neutral
Formula: C28H36N4O
SMILES:   Oc1ccccc1C1N(CCCN1Cc1ccc(N(C)C)cc1)Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C28H36N4O/c1-29(2)24-14-10-22(11-15-24)20-31-18-7-19-32(28(31)26-8-5-6-9-27(26)33)21-23-12-16-25(17-13-23)30(3)4/h5-6,8-17,28,33H,7,18-21H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.623 g/mol  logS: -4.41423  SlogP: 5.5592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118085  Sterimol/B1: 2.17375  Sterimol/B2: 3.41348  Sterimol/B3: 6.53446
  Sterimol/B4: 8.62153  Sterimol/L: 19.8481 
 
 Surface and Volume Properties
  Accessible surface: 760.957  Positive charged surface: 591.278  Negative charged surface: 169.68  Volume: 464.625
  Hydrophobic surface: 717.645  Hydrophilic surface: 43.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.