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COMGENEX-ZINC04734606

 MMsINC code: MMs01156305
Type: Neutral
Formula: C23H31N5O2
SMILES:   O=C(N(CCC(=O)N1CCN(CC1)Cc1ccccc1)CCC)c1ncc(nc1)C
InChI:   InChI=1/C23H31N5O2/c1-3-10-28(23(30)21-17-24-19(2)16-25-21)11-9-22(29)27-14-12-26(13-15-27)18-20-7-5-4-6-8-20/h4-8,16-17H,3,9-15,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -1.66716  SlogP: 2.63812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132447  Sterimol/B1: 2.10058  Sterimol/B2: 4.5523  Sterimol/B3: 5.18648
  Sterimol/B4: 11.763  Sterimol/L: 17.0904 
 
 Surface and Volume Properties
  Accessible surface: 724.619  Positive charged surface: 535.126  Negative charged surface: 189.493  Volume: 413.375
  Hydrophobic surface: 625.876  Hydrophilic surface: 98.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01156306
COMGENEX-ZINC04734606