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NCID-ZINC05721746

 MMsINC code: MMs02488851
Type: Ionized
Formula: C21H28N3O5+
SMILES:   O(C(=O)C(CCC1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(=O)N)C(OCC)=O)CC
InChI:   InChI=1/C21H27N3O5/c1-3-28-20(26)13(21(27)29-4-2)9-10-16-18-14(11-17(23-16)19(22)25)12-7-5-6-8-15(12)24-18/h5-8,13,16-17,23-24H,3-4,9-11H2,1-2H3,(H2,22,25)/p+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -3.63702  SlogP: 0.80047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719753  Sterimol/B1: 2.11841  Sterimol/B2: 2.49868  Sterimol/B3: 4.74705
  Sterimol/B4: 10.4236  Sterimol/L: 18.5513 
 
 Surface and Volume Properties
  Accessible surface: 710.152  Positive charged surface: 485.659  Negative charged surface: 219.198  Volume: 387.375
  Hydrophobic surface: 476.272  Hydrophilic surface: 233.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02488850
NCID-ZINC05721746