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IFLAB-ZINC04479553

 MMsINC code: MMs02053039
Type: Neutral
Formula: C23H28N4O3
SMILES:   O(C)c1ccc(N2CC(NC(=O)N3CCN(CC3)Cc3ccccc3)CC2=O)cc1
InChI:   InChI=1/C23H28N4O3/c1-30-21-9-7-20(8-10-21)27-17-19(15-22(27)28)24-23(29)26-13-11-25(12-14-26)16-18-5-3-2-4-6-18/h2-10,19H,11-17H2,1H3,(H,24,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -3.28455  SlogP: 2.5943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381309  Sterimol/B1: 3.55887  Sterimol/B2: 3.86665  Sterimol/B3: 4.09442
  Sterimol/B4: 6.72694  Sterimol/L: 22.1086 
 
 Surface and Volume Properties
  Accessible surface: 723.39  Positive charged surface: 514.934  Negative charged surface: 208.456  Volume: 399.5
  Hydrophobic surface: 633.11  Hydrophilic surface: 90.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02053040
IFLAB-ZINC04479553