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ASINEX-ZINC00414542

 MMsINC code: MMs00130546
Type: Neutral
Formula: C18H27N6+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)Cc1nnnn1C1CCCCC1
InChI:   InChI=1/C18H26N6/c1-3-7-16(8-4-1)23-13-11-22(12-14-23)15-18-19-20-21-24(18)17-9-5-2-6-10-17/h1,3-4,7-8,17H,2,5-6,9-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.456 g/mol  logS: -2.25008  SlogP: 1.4453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671999  Sterimol/B1: 3.14625  Sterimol/B2: 3.29055  Sterimol/B3: 4.90081
  Sterimol/B4: 5.55821  Sterimol/L: 18.0025 
 
 Surface and Volume Properties
  Accessible surface: 606.988  Positive charged surface: 426.193  Negative charged surface: 146.632  Volume: 336
  Hydrophobic surface: 546.892  Hydrophilic surface: 60.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs00130547
ASINEX-ZINC00414542