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PUBCHEM-ZINC02547250

 MMsINC code: MMs02898954
Type: Ionized
Formula: C20H30N4O2+2
SMILES:   O(CCCC)c1c2c(cccc2)c(OCCCC)c(C(=[NH2+])N)c1C(=[NH2+])N
InChI:   InChI=1/C20H28N4O2/c1-3-5-11-25-17-13-9-7-8-10-14(13)18(26-12-6-4-2)16(20(23)24)15(17)19(21)22/h7-10H,3-6,11-12H2,1-2H3,(H3,21,22)(H3,23,24)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -6.3089  SlogP: 0.1264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051055  Sterimol/B1: 3.47861  Sterimol/B2: 3.73307  Sterimol/B3: 5.59617
  Sterimol/B4: 6.05958  Sterimol/L: 19.3285 
 
 Surface and Volume Properties
  Accessible surface: 670.199  Positive charged surface: 518.907  Negative charged surface: 144.041  Volume: 372.75
  Hydrophobic surface: 432.938  Hydrophilic surface: 237.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs02898953
PUBCHEM-ZINC02547250