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CHEMDIV-ZINC06877414

 MMsINC code: MMs01052786
Type: Ionized
Formula: C24H30N3O3+
SMILES:   O(C(=O)c1ccc(NC(=O)N2CC(CCC2)C[NH+]2CCc3c(C2)cccc3)cc1)C
InChI:   InChI=1/C24H29N3O3/c1-30-23(28)20-8-10-22(11-9-20)25-24(29)27-13-4-5-18(16-27)15-26-14-12-19-6-2-3-7-21(19)17-26/h2-3,6-11,18H,4-5,12-17H2,1H3,(H,25,29)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -4.15791  SlogP: 2.62467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413677  Sterimol/B1: 3.25896  Sterimol/B2: 3.91112  Sterimol/B3: 4.03238
  Sterimol/B4: 9.70657  Sterimol/L: 18.5607 
 
 Surface and Volume Properties
  Accessible surface: 719.987  Positive charged surface: 523.378  Negative charged surface: 196.609  Volume: 410.875
  Hydrophobic surface: 632.021  Hydrophilic surface: 87.966
 
 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:


MMs01052785
CHEMDIV-ZINC06877414