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OAKWOOD-ZINC02599630

 MMsINC code: MMs02547395
Type: Tautomer
Formula: C25H29N4+3
SMILES:   [nH+]1c2n(C=CC=C2C)c(C[NH+]2CC[NH2+]CC2)c1-c1ccc(cc1)-c1cccc
c1
InChI:   InChI=1/C25H26N4/c1-19-6-5-15-29-23(18-28-16-13-26-14-17-28)24(27-25(19)29)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-12,15,26H,13-14,16-18H2,1H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.535 g/mol  logS: -5.32121  SlogP: 1.7521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090007  Sterimol/B1: 2.0764  Sterimol/B2: 3.23464  Sterimol/B3: 4.67259
  Sterimol/B4: 11.4672  Sterimol/L: 18.069 
 
 Surface and Volume Properties
  Accessible surface: 693.283  Positive charged surface: 503.064  Negative charged surface: 185.043  Volume: 409.125
  Hydrophobic surface: 580.5  Hydrophilic surface: 112.783
 
 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:


MMs02547394
OAKWOOD-ZINC02599630