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PUBCHEM-ZINC02042696

 MMsINC code: MMs02863732
Type: Neutral
Formula: C15H29N5
SMILES:   n1c(N)c(cnc1C)CNC(CCCN(CC)CC)C
InChI:   InChI=1/C15H29N5/c1-5-20(6-2)9-7-8-12(3)17-10-14-11-18-13(4)19-15(14)16/h11-12,17H,5-10H2,1-4H3,(H2,16,18,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.432 g/mol  logS: -1.33573  SlogP: 2.23372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12732  Sterimol/B1: 2.13399  Sterimol/B2: 3.71093  Sterimol/B3: 6.65037
  Sterimol/B4: 7.61369  Sterimol/L: 15.1984 
 
 Surface and Volume Properties
  Accessible surface: 589.976  Positive charged surface: 461.371  Negative charged surface: 128.605  Volume: 309.375
  Hydrophobic surface: 424.031  Hydrophilic surface: 165.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02863733
PUBCHEM-ZINC02042696