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COMGENEX-ZINC00739746

 MMsINC code: MMs01126255
Type: Neutral
Formula: C25H34N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)C1CC1)CN(C(=O)Nc1ccc(cc1)C)C1CCCCC1
InChI:   InChI=1/C25H34N4O2/c1-19-10-12-20(13-11-19)26-25(31)29(21-7-4-3-5-8-21)18-24(30)28(22-14-15-22)17-23-9-6-16-27(23)2/h6,9-13,16,21-22H,3-5,7-8,14-15,17-18H2,1-2H3,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.573 g/mol  logS: -4.14427  SlogP: 5.31692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136997  Sterimol/B1: 3.46663  Sterimol/B2: 3.46943  Sterimol/B3: 5.82461
  Sterimol/B4: 9.99615  Sterimol/L: 18.2095 
 
 Surface and Volume Properties
  Accessible surface: 708.809  Positive charged surface: 482.156  Negative charged surface: 226.653  Volume: 436
  Hydrophobic surface: 617.617  Hydrophilic surface: 91.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.