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COMGENEX-ZINC06834346

 MMsINC code: MMs01213472
Type: Neutral
Formula: C24H29N3O2
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NCCN1CCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H29N3O2/c1-29-19-10-8-18(9-11-19)21(22-17-26-23-7-3-2-6-20(22)23)16-24(28)25-12-15-27-13-4-5-14-27/h2-3,6-11,17,21,26H,4-5,12-16H2,1H3,(H,25,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -3.90741  SlogP: 3.9105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761561  Sterimol/B1: 2.25496  Sterimol/B2: 3.46496  Sterimol/B3: 5.06544
  Sterimol/B4: 10.7979  Sterimol/L: 19.6851 
 
 Surface and Volume Properties
  Accessible surface: 714.047  Positive charged surface: 524.207  Negative charged surface: 187.776  Volume: 400.375
  Hydrophobic surface: 631.198  Hydrophilic surface: 82.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01213473
COMGENEX-ZINC06834346