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PUBCHEM-ZINC03695382

 MMsINC code: MMs03045702
Type: Neutral
Formula: C18H24N4
SMILES:   n1n(c2NCCc2c1C1CCCN(C1)C)-c1cc(ccc1)C
InChI:   InChI=1/C18H24N4/c1-13-5-3-7-15(11-13)22-18-16(8-9-19-18)17(20-22)14-6-4-10-21(2)12-14/h3,5,7,11,14,19H,4,6,8-10,12H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.418 g/mol  logS: -2.81708  SlogP: 2.95789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109715  Sterimol/B1: 2.04099  Sterimol/B2: 3.68518  Sterimol/B3: 4.67105
  Sterimol/B4: 9.76803  Sterimol/L: 14.7332 
 
 Surface and Volume Properties
  Accessible surface: 579.491  Positive charged surface: 446.607  Negative charged surface: 132.884  Volume: 308.5
  Hydrophobic surface: 534.331  Hydrophilic surface: 45.16
 
 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


MMs03045703
PUBCHEM-ZINC03695382