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PUBCHEM-ZINC05973409

 MMsINC code: MMs03468933
Type: Neutral
Formula: C25H47N7
SMILES:   n1cnc2n(cnc2c1NCCCN(CCCC)CCCC)C(CCCN(CC)CC)C
InChI:   InChI=1/C25H47N7/c1-6-10-16-31(17-11-7-2)19-13-15-26-24-23-25(28-20-27-24)32(21-29-23)22(5)14-12-18-30(8-3)9-4/h20-22H,6-19H2,1-5H3,(H,26,27,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.7 g/mol  logS: -4.94479  SlogP: 5.309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323805  Sterimol/B1: 2.47595  Sterimol/B2: 2.534  Sterimol/B3: 7.1239
  Sterimol/B4: 10.3319  Sterimol/L: 24.5558 
 
 Surface and Volume Properties
  Accessible surface: 909.879  Positive charged surface: 736.859  Negative charged surface: 173.019  Volume: 493.625
  Hydrophobic surface: 692.298  Hydrophilic surface: 217.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03468934
PUBCHEM-ZINC05973409