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OAKWOOD-ZINC02599639

 MMsINC code: MMs02547425
Type: Ionized
Formula: C25H28N4+2
SMILES:   [nH+]1c2n(C=CC(=C2)C)c(CN2CC[NH2+]CC2)c1-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H26N4/c1-19-11-14-29-23(18-28-15-12-26-13-16-28)25(27-24(29)17-19)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-11,14,17,26H,12-13,15-16,18H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.527 g/mol  logS: -5.65905  SlogP: 3.1692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742307  Sterimol/B1: 2.45381  Sterimol/B2: 3.98561  Sterimol/B3: 4.08211
  Sterimol/B4: 10.6336  Sterimol/L: 18.5653 
 
 Surface and Volume Properties
  Accessible surface: 701.031  Positive charged surface: 509.759  Negative charged surface: 185.748  Volume: 406
  Hydrophobic surface: 596.191  Hydrophilic surface: 104.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs02547422
OAKWOOD-ZINC02599639