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PUBCHEM-ZINC04951297

 MMsINC code: MMs03185756
Type: Ionized
Formula: C17H23N4O2+
SMILES:   O(C)c1ccc(OC)cc1C[NH+]1CCN(CC1)c1ncccn1
InChI:   InChI=1/C17H22N4O2/c1-22-15-4-5-16(23-2)14(12-15)13-20-8-10-21(11-9-20)17-18-6-3-7-19-17/h3-7,12H,8-11,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -2.70789  SlogP: 0.6653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872008  Sterimol/B1: 2.38995  Sterimol/B2: 3.52238  Sterimol/B3: 4.04285
  Sterimol/B4: 7.5617  Sterimol/L: 17.8381 
 
 Surface and Volume Properties
  Accessible surface: 586.066  Positive charged surface: 501.531  Negative charged surface: 84.5355  Volume: 317
  Hydrophobic surface: 522.536  Hydrophilic surface: 63.53
 
 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:


MMs03185755
PUBCHEM-ZINC04951297