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CHEMBRIDGE-ZINC04809651

MMsINC code: MMs00788204

Type: Neutral
Formula: C21H28N4O
SMILES:   O=C(Nc1ccccc1)NCCN1CCN(CC1)c1ccc(cc1)CC
InChI:   InChI=1/C21H28N4O/c1-2-18-8-10-20(11-9-18)25-16-14-24(15-17-25)13-12-22-21(26)23-19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3,(H2,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=134.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.482 g/mol  logS: -4.18581  SlogP: 3.19267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260718  Sterimol/B1: 3.0033  Sterimol/B2: 3.53142  Sterimol/B3: 3.64814
  Sterimol/B4: 5.10763  Sterimol/L: 23.1138 
 
 Surface and Volume Properties
  Accessible surface: 677.761  Positive charged surface: 481.95  Negative charged surface: 195.811  Volume: 366.375
  Hydrophobic surface: 572.43  Hydrophilic surface: 105.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1

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Ions/Tautomers related molecules


MMs00788205
CHEMBRIDGE-ZINC04809651