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IFLAB-ZINC04939622

 MMsINC code: MMs02067190
Type: Neutral
Formula: C21H27N3O4
SMILES:   O1CCN(CC1)CCCNC(CC(=O)Nc1c2c(ccc1)cccc2)C(O)=O
InChI:   InChI=1/C21H27N3O4/c25-20(23-18-8-3-6-16-5-1-2-7-17(16)18)15-19(21(26)27)22-9-4-10-24-11-13-28-14-12-24/h1-3,5-8,19,22H,4,9-15H2,(H,23,25)(H,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -3.50069  SlogP: 1.9335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838644  Sterimol/B1: 2.93161  Sterimol/B2: 3.03309  Sterimol/B3: 6.11275
  Sterimol/B4: 9.3818  Sterimol/L: 18.2943 
 
 Surface and Volume Properties
  Accessible surface: 686.588  Positive charged surface: 482.615  Negative charged surface: 193.616  Volume: 374
  Hydrophobic surface: 555.147  Hydrophilic surface: 131.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02067191
IFLAB-ZINC04939622