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COMGENEX-ZINC04781808

 MMsINC code: MMs01160365
Type: Neutral
Formula: C25H29N3O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)c1ccc(cc1)CCCCCC)-c1ccccc1
InChI:   InChI=1/C25H29N3O2/c1-2-3-4-6-10-19-14-16-21(17-15-19)25(29)28-18-9-13-22(28)24-26-23(27-30-24)20-11-7-5-8-12-20/h5,7-8,11-12,14-17,22H,2-4,6,9-10,13,18H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -8.59417  SlogP: 5.93217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325295  Sterimol/B1: 2.48811  Sterimol/B2: 3.97213  Sterimol/B3: 4.89138
  Sterimol/B4: 7.45457  Sterimol/L: 23.6979 
 
 Surface and Volume Properties
  Accessible surface: 757.102  Positive charged surface: 494.36  Negative charged surface: 262.742  Volume: 411.375
  Hydrophobic surface: 668.615  Hydrophilic surface: 88.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.