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CHEMBLOCK-ZINC03901078

 MMsINC code: MMs00540952
Type: Ionized
Formula: C18H26N5O2+
SMILES:   O1CC[NH+](CC1)C1(CCCCC1)c1nnnn1-c1ccc(OC)cc1
InChI:   InChI=1/C18H25N5O2/c1-24-16-7-5-15(6-8-16)23-17(19-20-21-23)18(9-3-2-4-10-18)22-11-13-25-14-12-22/h5-8H,2-4,9-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.439 g/mol  logS: -2.54521  SlogP: 1.0569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121462  Sterimol/B1: 3.54426  Sterimol/B2: 4.05795  Sterimol/B3: 4.48128
  Sterimol/B4: 6.04153  Sterimol/L: 16.1845 
 
 Surface and Volume Properties
  Accessible surface: 571.46  Positive charged surface: 409.133  Negative charged surface: 130.762  Volume: 340.25
  Hydrophobic surface: 508.466  Hydrophilic surface: 62.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00540951
CHEMBLOCK-ZINC03901078