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COMGENEX-ZINC04781014

 MMsINC code: MMs01159865
Type: Neutral
Formula: C24H29N3O2
SMILES:   O(CC)c1ccccc1-n1c(cc(C(=O)NCCN(C)C)c1C)-c1ccccc1
InChI:   InChI=1/C24H29N3O2/c1-5-29-23-14-10-9-13-21(23)27-18(2)20(24(28)25-15-16-26(3)4)17-22(27)19-11-7-6-8-12-19/h6-14,17H,5,15-16H2,1-4H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -4.67615  SlogP: 4.14282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127251  Sterimol/B1: 2.23686  Sterimol/B2: 2.88671  Sterimol/B3: 8.66236
  Sterimol/B4: 8.79003  Sterimol/L: 18.1757 
 
 Surface and Volume Properties
  Accessible surface: 711.724  Positive charged surface: 505.787  Negative charged surface: 205.937  Volume: 405.375
  Hydrophobic surface: 643.38  Hydrophilic surface: 68.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01159866
COMGENEX-ZINC04781014