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NCID-ZINC05390236

 MMsINC code: MMs02458247
Type: Neutral
Formula: C20H30N4+2
SMILES:   [NH2+]1CCCC[NH2+]Cc2c(NCCNc3c(C1)cccc3)cccc2
InChI:   InChI=1/C20H28N4/c1-3-9-19-17(7-1)15-21-11-5-6-12-22-16-18-8-2-4-10-20(18)24-14-13-23-19/h1-4,7-10,21-24H,5-6,11-16H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.488 g/mol  logS: -2.75674  SlogP: 1.664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123591  Sterimol/B1: 3.6558  Sterimol/B2: 3.71226  Sterimol/B3: 4.54464
  Sterimol/B4: 6.26085  Sterimol/L: 16.2981 
 
 Surface and Volume Properties
  Accessible surface: 571.194  Positive charged surface: 436.279  Negative charged surface: 134.914  Volume: 354.75
  Hydrophobic surface: 478.292  Hydrophilic surface: 92.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs02458248
NCID-ZINC05390236