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COMGENEX-ZINC05095838

 MMsINC code: MMs01174027
Type: Neutral
Formula: C22H27N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCCCC)CC)c1cc(ccc1)C
InChI:   InChI=1/C22H27N3O/c1-4-6-14-23-19(5-2)21-24-20-13-8-7-12-18(20)22(26)25(21)17-11-9-10-16(3)15-17/h7-13,15,19,23H,4-6,14H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -5.72336  SlogP: 4.85372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234879  Sterimol/B1: 2.95884  Sterimol/B2: 3.47267  Sterimol/B3: 6.12826
  Sterimol/B4: 9.80633  Sterimol/L: 15.3187 
 
 Surface and Volume Properties
  Accessible surface: 642.81  Positive charged surface: 419.463  Negative charged surface: 223.347  Volume: 364.5
  Hydrophobic surface: 559.736  Hydrophilic surface: 83.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01174028
COMGENEX-ZINC05095838