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PUBCHEM-ZINC05594210

 MMsINC code: MMs03317657
Type: Neutral
Formula: C24H30N4
SMILES:   [nH]1c2c(CCN(CCCN3CCCCC3)C2c2cccnc2)c2c1cccc2
InChI:   InChI=1/C24H30N4/c1-4-13-27(14-5-1)15-7-16-28-17-11-21-20-9-2-3-10-22(20)26-23(21)24(28)19-8-6-12-25-18-19/h2-3,6,8-10,12,18,24,26H,1,4-5,7,11,13-17H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.532 g/mol  logS: -3.24659  SlogP: 4.48187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701694  Sterimol/B1: 2.44668  Sterimol/B2: 3.49405  Sterimol/B3: 4.37392
  Sterimol/B4: 9.63217  Sterimol/L: 18.7907 
 
 Surface and Volume Properties
  Accessible surface: 672.914  Positive charged surface: 504.495  Negative charged surface: 162.576  Volume: 390.125
  Hydrophobic surface: 638.967  Hydrophilic surface: 33.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03317658
PUBCHEM-ZINC05594210