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OAKWOOD-ZINC02599639

 MMsINC code: MMs02547423
Type: Tautomer
Formula: C25H29N4+3
SMILES:   [nH+]1c2n(C=CC(=C2)C)c(C[NH+]2CC[NH2+]CC2)c1-c1ccc(cc1)-c1cc
ccc1
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+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.535 g/mol  logS: -5.63466  SlogP: 1.7521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783087  Sterimol/B1: 2.49176  Sterimol/B2: 3.47816  Sterimol/B3: 4.31181
  Sterimol/B4: 10.0805  Sterimol/L: 18.921 
 
 Surface and Volume Properties
  Accessible surface: 700.916  Positive charged surface: 513.462  Negative charged surface: 182.836  Volume: 407
  Hydrophobic surface: 580.654  Hydrophilic surface: 120.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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