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COMGENEX-ZINC04781350

 MMsINC code: MMs01160082
Type: Neutral
Formula: C16H31N3+2
SMILES:   [NH+](CCCC([NH2+]Cc1nc(ccc1)C)C)(CC)CC
InChI:   InChI=1/C16H29N3/c1-5-19(6-2)12-8-10-14(3)17-13-16-11-7-9-15(4)18-16/h7,9,11,14,17H,5-6,8,10,12-13H2,1-4H3/p+2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.445 g/mol  logS: -1.56783  SlogP: 0.81322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593693  Sterimol/B1: 2.12668  Sterimol/B2: 3.55786  Sterimol/B3: 4.75422
  Sterimol/B4: 8.09548  Sterimol/L: 16.3169 
 
 Surface and Volume Properties
  Accessible surface: 568.1  Positive charged surface: 436.583  Negative charged surface: 131.517  Volume: 311.5
  Hydrophobic surface: 467.904  Hydrophilic surface: 100.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01160083
COMGENEX-ZINC04781350