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PUBCHEM-ZINC05139275

 MMsINC code: MMs03211260
Type: Neutral
Formula: C18H25N5
SMILES:   n1ccc2n(c3c(c2c1NCCCN(CC)CC)cncc3)C
InChI:   InChI=1/C18H25N5/c1-4-23(5-2)12-6-9-20-18-17-14-13-19-10-7-15(14)22(3)16(17)8-11-21-18/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.433 g/mol  logS: -1.76099  SlogP: 3.6245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361408  Sterimol/B1: 2.25178  Sterimol/B2: 4.41864  Sterimol/B3: 5.09629
  Sterimol/B4: 7.03914  Sterimol/L: 16.6461 
 
 Surface and Volume Properties
  Accessible surface: 603.401  Positive charged surface: 476.343  Negative charged surface: 115.687  Volume: 325.5
  Hydrophobic surface: 519.763  Hydrophilic surface: 83.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs03211261
PUBCHEM-ZINC05139275