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COMGENEX-ZINC06872116

 MMsINC code: MMs01219128
Type: Tautomer
Formula: C24H28N4O3
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)N1CCN(CC1)C)c1ccccc1
InChI:   InChI=1/C24H28N4O3/c1-27-12-14-28(15-13-27)24(30)21(16-18-8-4-2-5-9-18)25-23(29)22-17-20(26-31-22)19-10-6-3-7-11-19/h2-11,21-22H,12-17H2,1H3,(H,25,29)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.06335  SlogP: 1.68107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767213  Sterimol/B1: 4.2325  Sterimol/B2: 4.68641  Sterimol/B3: 5.07443
  Sterimol/B4: 5.46439  Sterimol/L: 19.0272 
 
 Surface and Volume Properties
  Accessible surface: 664.587  Positive charged surface: 450.252  Negative charged surface: 214.335  Volume: 409.375
  Hydrophobic surface: 563.796  Hydrophilic surface: 100.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01219127
COMGENEX-ZINC06872116