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CHEMDIV-ZINC06877533

 MMsINC code: MMs01052955
Type: Ionized
Formula: C22H31N4O4+
SMILES:   O1CC[NH+](CC1)CCNC(=O)c1ccc(cc1)CN1CC(=O)N2C(CCCC2)C1=O
InChI:   InChI=1/C22H30N4O4/c27-20-16-25(22(29)19-3-1-2-9-26(19)20)15-17-4-6-18(7-5-17)21(28)23-8-10-24-11-13-30-14-12-24/h4-7,19H,1-3,8-16H2,(H,23,28)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -2.7057  SlogP: -0.6788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347828  Sterimol/B1: 2.53911  Sterimol/B2: 4.12698  Sterimol/B3: 4.75973
  Sterimol/B4: 5.30352  Sterimol/L: 22.4502 
 
 Surface and Volume Properties
  Accessible surface: 715.523  Positive charged surface: 555.73  Negative charged surface: 159.794  Volume: 405.375
  Hydrophobic surface: 555.8  Hydrophilic surface: 159.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01052954
CHEMDIV-ZINC06877533