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PUBCHEM-ZINC05558486

 MMsINC code: MMs03306622
Type: Ionized
Formula: C20H29N4O2+
SMILES:   O(C)c1cc2c(nc(nc2N2CC[NH2+]CC2)C2CCCCC2)cc1OC
InChI:   InChI=1/C20H28N4O2/c1-25-17-12-15-16(13-18(17)26-2)22-19(14-6-4-3-5-7-14)23-20(15)24-10-8-21-9-11-24/h12-14,21H,3-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.478 g/mol  logS: -4.20469  SlogP: 2.0781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846758  Sterimol/B1: 3.36502  Sterimol/B2: 3.92353  Sterimol/B3: 5.82642
  Sterimol/B4: 8.26285  Sterimol/L: 15.6715 
 
 Surface and Volume Properties
  Accessible surface: 643.316  Positive charged surface: 573.866  Negative charged surface: 66.1144  Volume: 363.25
  Hydrophobic surface: 546.419  Hydrophilic surface: 96.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs03306621
PUBCHEM-ZINC05558486