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NCID-ZINC04963992

 MMsINC code: MMs02420642
Type: Neutral
Formula: C28H36N4O
SMILES:   Oc1ccccc1C1N(CCCN1Cc1ccccc1N(C)C)Cc1ccccc1N(C)C
InChI:   InChI=1/C28H36N4O/c1-29(2)25-15-8-5-12-22(25)20-31-18-11-19-32(28(31)24-14-7-10-17-27(24)33)21-23-13-6-9-16-26(23)30(3)4/h5-10,12-17,28,33H,11,18-21H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.929 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: 0.257387  Sterimol/B1: 2.23839  Sterimol/B2: 4.95486  Sterimol/B3: 6.53438
  Sterimol/B4: 7.96837  Sterimol/L: 16.27 
 
 Surface and Volume Properties
  Accessible surface: 659.033  Positive charged surface: 500.741  Negative charged surface: 158.292  Volume: 464.5
  Hydrophobic surface: 617.499  Hydrophilic surface: 41.534
 
 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.