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COMGENEX-ZINC06735338

 MMsINC code: MMs01197665
Type: Neutral
Formula: C23H29N3O
SMILES:   O=C(NCCN(C)C)CC(c1ccc(cc1C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H29N3O/c1-16-9-10-18(17(2)13-16)20(14-23(27)24-11-12-26(3)4)21-15-25-22-8-6-5-7-19(21)22/h5-10,13,15,20,25H,11-12,14H2,1-4H3,(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.505 g/mol  logS: -4.25249  SlogP: 3.98454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1298  Sterimol/B1: 2.53823  Sterimol/B2: 4.31246  Sterimol/B3: 5.10066
  Sterimol/B4: 10.6555  Sterimol/L: 18.1284 
 
 Surface and Volume Properties
  Accessible surface: 675.651  Positive charged surface: 485.917  Negative charged surface: 187.767  Volume: 383.875
  Hydrophobic surface: 602.589  Hydrophilic surface: 73.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01197666
COMGENEX-ZINC06735338