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COMGENEX-ZINC04345890

 MMsINC code: MMs01131439
Type: Neutral
Formula: C22H27N3O2
SMILES:   O(CC)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C(NCCCC)C
InChI:   InChI=1/C22H27N3O2/c1-4-6-15-23-16(3)21-24-18-12-8-7-11-17(18)22(26)25(21)19-13-9-10-14-20(19)27-5-2/h7-14,16,23H,4-6,15H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -5.42526  SlogP: 4.5539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322339  Sterimol/B1: 4.88749  Sterimol/B2: 5.2131  Sterimol/B3: 5.54206
  Sterimol/B4: 8.47568  Sterimol/L: 15.9672 
 
 Surface and Volume Properties
  Accessible surface: 662.554  Positive charged surface: 438.347  Negative charged surface: 224.207  Volume: 374.875
  Hydrophobic surface: 553.422  Hydrophilic surface: 109.132
 
 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


MMs01131440
COMGENEX-ZINC04345890