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CHEMDIV-ZINC06877390

 MMsINC code: MMs01052738
Type: Ionized
Formula: C25H32N3O3+
SMILES:   O(C(=O)c1ccccc1NC(=O)N1CC(CCC1)C[NH+]1CCc2c(C1)cccc2)CC
InChI:   InChI=1/C25H31N3O3/c1-2-31-24(29)22-11-5-6-12-23(22)26-25(30)28-14-7-8-19(17-28)16-27-15-13-20-9-3-4-10-21(20)18-27/h3-6,9-12,19H,2,7-8,13-18H2,1H3,(H,26,30)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -4.48512  SlogP: 3.01477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383253  Sterimol/B1: 3.27094  Sterimol/B2: 4.20952  Sterimol/B3: 5.11605
  Sterimol/B4: 6.79783  Sterimol/L: 19.9623 
 
 Surface and Volume Properties
  Accessible surface: 741.371  Positive charged surface: 531.015  Negative charged surface: 210.357  Volume: 428.75
  Hydrophobic surface: 652.848  Hydrophilic surface: 88.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01052737
CHEMDIV-ZINC06877390