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COMGENEX-ZINC04382985

 MMsINC code: MMs01136116
Type: Neutral
Formula: C24H31N3O2
SMILES:   O(C)c1ccccc1C(CC(=O)NCCCCCC)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C24H31N3O2/c1-4-5-6-9-13-25-24(28)16-20(19-10-7-8-11-22(19)29-3)21-17-26-23-15-18(2)12-14-27(21)23/h7-8,10-12,14-15,17,20H,4-6,9,13,16H2,1-3H3,(H,25,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -4.95604  SlogP: 4.9978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862445  Sterimol/B1: 4.43148  Sterimol/B2: 4.4777  Sterimol/B3: 5.41152
  Sterimol/B4: 8.70482  Sterimol/L: 21.0433 
 
 Surface and Volume Properties
  Accessible surface: 747.17  Positive charged surface: 545.417  Negative charged surface: 201.753  Volume: 411.25
  Hydrophobic surface: 666.403  Hydrophilic surface: 80.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.