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IFLAB-ZINC04330981

 MMsINC code: MMs02042603
Type: Ionized
Formula: C24H33N4O3+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)C(=O)NC(C)c1ccccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N4O3/c1-18(19-7-5-4-6-8-19)26-24(30)23(29)25-17-22(28-13-15-31-16-14-28)20-9-11-21(12-10-20)27(2)3/h4-12,18,22H,13-17H2,1-3H3,(H,25,29)(H,26,30)/p+1/t18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -3.89108  SlogP: 0.8934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863554  Sterimol/B1: 2.66063  Sterimol/B2: 5.55717  Sterimol/B3: 6.45128
  Sterimol/B4: 7.77956  Sterimol/L: 18.7961 
 
 Surface and Volume Properties
  Accessible surface: 759.125  Positive charged surface: 574.364  Negative charged surface: 184.761  Volume: 437.75
  Hydrophobic surface: 639.29  Hydrophilic surface: 119.835
 
 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:


MMs02042602
IFLAB-ZINC04330981