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COMGENEX-ZINC06694879

 MMsINC code: MMs01186449
Type: Neutral
Formula: C23H26N4O2
SMILES:   O=C(Nc1cc2cc(n(c2cc1)CCC)C(=O)NCCc1ncccc1)C1CC1
InChI:   InChI=1/C23H26N4O2/c1-2-13-27-20-9-8-19(26-22(28)16-6-7-16)14-17(20)15-21(27)23(29)25-12-10-18-5-3-4-11-24-18/h3-5,8-9,11,14-16H,2,6-7,10,12-13H2,1H3,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -3.63192  SlogP: 4.03367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298328  Sterimol/B1: 2.02908  Sterimol/B2: 2.72056  Sterimol/B3: 4.23039
  Sterimol/B4: 9.90654  Sterimol/L: 22.7498 
 
 Surface and Volume Properties
  Accessible surface: 724.745  Positive charged surface: 475.176  Negative charged surface: 244.004  Volume: 393.875
  Hydrophobic surface: 576.177  Hydrophilic surface: 148.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.