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FDA-ZINC01531027

 MMsINC code: MMs01725605
Type: Neutral
Formula: C26H37N5O2
SMILES:   O=C(N(CCCN(C)C)C(=O)NCC)C1CC2C(N(C1)CC=C)Cc1c3c2cccc3[nH]c1
InChI:   InChI=1/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.615 g/mol  logS: -2.99143  SlogP: 3.19387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234825  Sterimol/B1: 2.16589  Sterimol/B2: 4.53343  Sterimol/B3: 6.0569
  Sterimol/B4: 12.0766  Sterimol/L: 15.8718 
 
 Surface and Volume Properties
  Accessible surface: 767.712  Positive charged surface: 562.071  Negative charged surface: 201.431  Volume: 457.75
  Hydrophobic surface: 589.131  Hydrophilic surface: 178.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01725606
FDA-ZINC01531027