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CHEMDIV-ZINC03670360

 MMsINC code: MMs00916552
Type: Ionized
Formula: C27H31N4O4+
SMILES:   O(CC)c1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCC[NH+](Cc2ccccc2)C)
cc1
InChI:   InChI=1/C27H30N4O4/c1-3-35-22-15-13-21(14-16-22)31-26(33)29-24-12-8-7-11-23(24)27(31,34)25(32)28-17-18-30(2)19-20-9-5-4-6-10-20/h4-16,34H,3,17-19H2,1-2H3,(H,28,32)(H,29,33)/p+1/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.569 g/mol  logS: -5.31344  SlogP: 2.6915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105533  Sterimol/B1: 2.25255  Sterimol/B2: 4.11446  Sterimol/B3: 4.51071
  Sterimol/B4: 15.4512  Sterimol/L: 16.5419 
 
 Surface and Volume Properties
  Accessible surface: 800.115  Positive charged surface: 522.395  Negative charged surface: 277.721  Volume: 470.375
  Hydrophobic surface: 634.905  Hydrophilic surface: 165.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00916551
CHEMDIV-ZINC03670360