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CHEMBRIDGE-ZINC00998540

 MMsINC code: MMs00651329
Type: Ionized
Formula: C20H29N3O3+2
SMILES:   O(C)c1c(OC)c(OC)ccc1C[NH+]1CC[NH+](CC1)Cc1cccnc1
InChI:   InChI=1/C20H27N3O3/c1-24-18-7-6-17(19(25-2)20(18)26-3)15-23-11-9-22(10-12-23)14-16-5-4-8-21-13-16/h4-8,13H,9-12,14-15H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.47 g/mol  logS: -1.91518  SlogP: 0.1238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128744  Sterimol/B1: 3.02817  Sterimol/B2: 3.81815  Sterimol/B3: 5.90406
  Sterimol/B4: 6.86861  Sterimol/L: 18.0362 
 
 Surface and Volume Properties
  Accessible surface: 656.26  Positive charged surface: 570.251  Negative charged surface: 86.01  Volume: 371
  Hydrophobic surface: 596.321  Hydrophilic surface: 59.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs00651328
CHEMBRIDGE-ZINC00998540