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COMGENEX-ZINC06800857

 MMsINC code: MMs01210160
Type: Neutral
Formula: C21H29N3O2
SMILES:   O1CCN(CC1)CCNC(=O)c1n(Cc2cc(ccc2)C)c(cc1C)C
InChI:   InChI=1/C21H29N3O2/c1-16-5-4-6-19(13-16)15-24-18(3)14-17(2)20(24)21(25)22-7-8-23-9-11-26-12-10-23/h4-6,13-14H,7-12,15H2,1-3H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -2.92621  SlogP: 2.79006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116954  Sterimol/B1: 2.41829  Sterimol/B2: 3.07057  Sterimol/B3: 5.56942
  Sterimol/B4: 8.83666  Sterimol/L: 15.7449 
 
 Surface and Volume Properties
  Accessible surface: 618.503  Positive charged surface: 439.468  Negative charged surface: 179.035  Volume: 366.125
  Hydrophobic surface: 554.758  Hydrophilic surface: 63.745
 
 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


MMs01210161
COMGENEX-ZINC06800857