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COMGENEX-ZINC06712360

 MMsINC code: MMs01191828
Type: Neutral
Formula: C21H35N5O3
SMILES:   O1CCCC1CN(Cc1cc(NC(=O)NCC)ccc1N(C)C)C(=O)NC(C)C
InChI:   InChI=1/C21H35N5O3/c1-6-22-20(27)24-17-9-10-19(25(4)5)16(12-17)13-26(21(28)23-15(2)3)14-18-8-7-11-29-18/h9-10,12,15,18H,6-8,11,13-14H2,1-5H3,(H,23,28)(H2,22,24,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.543 g/mol  logS: -2.91361  SlogP: 3.2594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111042  Sterimol/B1: 3.879  Sterimol/B2: 5.03184  Sterimol/B3: 5.38967
  Sterimol/B4: 7.80519  Sterimol/L: 18.1035 
 
 Surface and Volume Properties
  Accessible surface: 711.48  Positive charged surface: 572.512  Negative charged surface: 138.968  Volume: 414.125
  Hydrophobic surface: 567.956  Hydrophilic surface: 143.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.