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COMGENEX-ZINC04417837

 MMsINC code: MMs01137550
Type: Neutral
Formula: C24H29N3O2
SMILES:   O(CC)c1ccc(-n2c(cc(C(=O)NCCN(C)C)c2C)-c2ccccc2)cc1
InChI:   InChI=1/C24H29N3O2/c1-5-29-21-13-11-20(12-14-21)27-18(2)22(24(28)25-15-16-26(3)4)17-23(27)19-9-7-6-8-10-19/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)=117.396 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: 0.0317539  Sterimol/B1: 2.87838  Sterimol/B2: 3.18063  Sterimol/B3: 4.41269
  Sterimol/B4: 8.52947  Sterimol/L: 21.5627 
 
 Surface and Volume Properties
  Accessible surface: 717.942  Positive charged surface: 509.042  Negative charged surface: 208.9  Volume: 406.375
  Hydrophobic surface: 637.754  Hydrophilic surface: 80.188
 
 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


MMs01137551
COMGENEX-ZINC04417837