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ENAMINE-ZINC02638011

 MMsINC code: MMs01266961
Type: Neutral
Formula: C23H24N4O2
SMILES:   OC(=O)c1c2c(nc(c1)-c1ccc(cc1)C1CCCCC1)n(nc2C)CCC#N
InChI:   InChI=1/C23H24N4O2/c1-15-21-19(23(28)29)14-20(25-22(21)27(26-15)13-5-12-24)18-10-8-17(9-11-18)16-6-3-2-4-7-16/h8-11,14,16H,2-7,13H2,1H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -7.42577  SlogP: 5.3327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370607  Sterimol/B1: 3.53291  Sterimol/B2: 3.82758  Sterimol/B3: 4.55177
  Sterimol/B4: 9.79344  Sterimol/L: 18.529 
 
 Surface and Volume Properties
  Accessible surface: 679.022  Positive charged surface: 443.269  Negative charged surface: 224.777  Volume: 379.5
  Hydrophobic surface: 495.29  Hydrophilic surface: 183.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01266962
ENAMINE-ZINC02638011