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COMGENEX-ZINC04560246

 MMsINC code: MMs01146069
Type: Neutral
Formula: C18H27N3O3
SMILES:   o1cc(cc1)C(=O)N(CCC(=O)NCCN1CCCCC1)C1CC1
InChI:   InChI=1/C18H27N3O3/c22-17(19-8-12-20-9-2-1-3-10-20)6-11-21(16-4-5-16)18(23)15-7-13-24-14-15/h7,13-14,16H,1-6,8-12H2,(H,19,22)

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Potential Energy
Epot(MMFF94)=117.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.432 g/mol  logS: -2.28258  SlogP: 1.8764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413291  Sterimol/B1: 2.81342  Sterimol/B2: 3.42308  Sterimol/B3: 4.05613
  Sterimol/B4: 7.59213  Sterimol/L: 17.8655 
 
 Surface and Volume Properties
  Accessible surface: 626.916  Positive charged surface: 432.805  Negative charged surface: 194.111  Volume: 333.625
  Hydrophobic surface: 505.905  Hydrophilic surface: 121.011
 
 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


MMs01146070
COMGENEX-ZINC04560246