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PUBCHEM-ZINC06092499

 MMsINC code: MMs03538613
Type: Ionized
Formula: C17H22N4O2+2
SMILES:   O(CCCOc1cc(ccc1)C(=[NH2+])N)c1cc(ccc1)C(=[NH2+])N
InChI:   InChI=1/C17H20N4O2/c18-16(19)12-4-1-6-14(10-12)22-8-3-9-23-15-7-2-5-13(11-15)17(20)21/h1-2,4-7,10-11H,3,8-9H2,(H3,18,19)(H3,20,21)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.389 g/mol  logS: -4.33873  SlogP: -1.5367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127832  Sterimol/B1: 2.20157  Sterimol/B2: 2.52791  Sterimol/B3: 3.1511
  Sterimol/B4: 6.46644  Sterimol/L: 20.4057 
 
 Surface and Volume Properties
  Accessible surface: 625.122  Positive charged surface: 454.556  Negative charged surface: 170.566  Volume: 314.625
  Hydrophobic surface: 371.313  Hydrophilic surface: 253.809
 
 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:


MMs03538612
PUBCHEM-ZINC06092499