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PUBCHEM-ZINC03695313

 MMsINC code: MMs03045663
Type: Neutral
Formula: C18H24N4
SMILES:   n1n(c2NCCc2c1C1N(CCCC1)C)-c1cc(ccc1)C
InChI:   InChI=1/C18H24N4/c1-13-6-5-7-14(12-13)22-18-15(9-10-19-18)17(20-22)16-8-3-4-11-21(16)2/h5-7,12,16,19H,3-4,8-11H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.418 g/mol  logS: -3.08282  SlogP: 3.40099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126536  Sterimol/B1: 2.14914  Sterimol/B2: 3.1437  Sterimol/B3: 5.23347
  Sterimol/B4: 9.3754  Sterimol/L: 14.5871 
 
 Surface and Volume Properties
  Accessible surface: 565.019  Positive charged surface: 421.113  Negative charged surface: 143.906  Volume: 309.25
  Hydrophobic surface: 526.489  Hydrophilic surface: 38.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs03045664
PUBCHEM-ZINC03695313