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PUBCHEM-ZINC06583659

 MMsINC code: MMs03808901
Type: Neutral
Formula: C19H25N5
SMILES:   n1c2c(cccc2)c(NCCN(CCN)CCN)c2c1cccc2
InChI:   InChI=1/C19H25N5/c20-9-12-24(13-10-21)14-11-22-19-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)19/h1-8H,9-14,20-21H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.444 g/mol  logS: -2.89717  SlogP: 2.0193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111947  Sterimol/B1: 2.17215  Sterimol/B2: 2.61697  Sterimol/B3: 5.47697
  Sterimol/B4: 9.4519  Sterimol/L: 14.7804 
 
 Surface and Volume Properties
  Accessible surface: 611.884  Positive charged surface: 429.734  Negative charged surface: 172.96  Volume: 336
  Hydrophobic surface: 434.031  Hydrophilic surface: 177.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03808902
PUBCHEM-ZINC06583659