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OAKWOOD-ZINC02599682

 MMsINC code: MMs02547539
Type: Ionized
Formula: C25H28N4+2
SMILES:   [nH+]1c2n(C=C(C=C2)C)c(CN2CC[NH2+]CC2)c1-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H26N4/c1-19-7-12-24-27-25(23(29(24)17-19)18-28-15-13-26-14-16-28)22-10-8-21(9-11-22)20-5-3-2-4-6-20/h2-12,17,26H,13-16,18H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.527 g/mol  logS: -5.3456  SlogP: 3.1692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729239  Sterimol/B1: 3.26095  Sterimol/B2: 4.15947  Sterimol/B3: 4.71413
  Sterimol/B4: 8.29151  Sterimol/L: 18.87 
 
 Surface and Volume Properties
  Accessible surface: 700.681  Positive charged surface: 503.745  Negative charged surface: 191.662  Volume: 406.5
  Hydrophobic surface: 600.574  Hydrophilic surface: 100.107
 
 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:


MMs02547536
OAKWOOD-ZINC02599682