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IBS-ZINC06669977

 MMsINC code: MMs01965354
Type: Ionized
Formula: C16H24N3O3+
SMILES:   o1c(nnc1C[NH+](CCOC)CCOC)-c1ccc(cc1)C
InChI:   InChI=1/C16H23N3O3/c1-13-4-6-14(7-5-13)16-18-17-15(22-16)12-19(8-10-20-2)9-11-21-3/h4-7H,8-12H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.386 g/mol  logS: -3.78999  SlogP: 0.98912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178432  Sterimol/B1: 3.31714  Sterimol/B2: 4.33269  Sterimol/B3: 4.71519
  Sterimol/B4: 6.66703  Sterimol/L: 14.472 
 
 Surface and Volume Properties
  Accessible surface: 551.697  Positive charged surface: 424.141  Negative charged surface: 127.556  Volume: 314.875
  Hydrophobic surface: 468.529  Hydrophilic surface: 83.168
 
 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:


MMs01965353
IBS-ZINC06669977