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CHEMBRIDGE-ZINC02871336

 MMsINC code: MMs00730309
Type: Ionized
Formula: C21H27N4O2+
SMILES:   O1c2cc(ccc2OC1)CNc1nc2c(n1CC[NH+](CC)CC)cccc2
InChI:   InChI=1/C21H26N4O2/c1-3-24(4-2)11-12-25-18-8-6-5-7-17(18)23-21(25)22-14-16-9-10-19-20(13-16)27-15-26-19/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -4.34771  SlogP: 2.8346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783547  Sterimol/B1: 2.41712  Sterimol/B2: 2.44419  Sterimol/B3: 4.85649
  Sterimol/B4: 10.6841  Sterimol/L: 16.8082 
 
 Surface and Volume Properties
  Accessible surface: 654.846  Positive charged surface: 457.889  Negative charged surface: 196.957  Volume: 375.75
  Hydrophobic surface: 510.879  Hydrophilic surface: 143.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00730308
CHEMBRIDGE-ZINC02871336