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COMGENEX-ZINC06712370

 MMsINC code: MMs01191833
Type: Neutral
Formula: C22H37N5O3
SMILES:   O1CCCC1CN(Cc1cc(NC(=O)NC(C)C)ccc1N(C)C)C(=O)NC(C)C
InChI:   InChI=1/C22H37N5O3/c1-15(2)23-21(28)25-18-9-10-20(26(5)6)17(12-18)13-27(22(29)24-16(3)4)14-19-8-7-11-30-19/h9-10,12,15-16,19H,7-8,11,13-14H2,1-6H3,(H,24,29)(H2,23,25,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.57 g/mol  logS: -3.24082  SlogP: 3.6479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696619  Sterimol/B1: 3.16256  Sterimol/B2: 4.06724  Sterimol/B3: 4.85402
  Sterimol/B4: 8.70678  Sterimol/L: 18.9944 
 
 Surface and Volume Properties
  Accessible surface: 722.247  Positive charged surface: 557.222  Negative charged surface: 165.025  Volume: 427.875
  Hydrophobic surface: 556.314  Hydrophilic surface: 165.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.