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COMGENEX-ZINC04733873

 MMsINC code: MMs01156180
Type: Neutral
Formula: C24H33N5O2
SMILES:   O=C(N(CCc1ccccc1)CCC(=O)NCCN1CCCCC1)c1ncc(nc1)C
InChI:   InChI=1/C24H33N5O2/c1-20-18-27-22(19-26-20)24(31)29(15-10-21-8-4-2-5-9-21)16-11-23(30)25-12-17-28-13-6-3-7-14-28/h2,4-5,8-9,18-19H,3,6-7,10-17H2,1H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.561 g/mol  logS: -1.91095  SlogP: 2.46209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357723  Sterimol/B1: 2.28763  Sterimol/B2: 3.12845  Sterimol/B3: 3.75051
  Sterimol/B4: 12.3397  Sterimol/L: 21.0334 
 
 Surface and Volume Properties
  Accessible surface: 771.863  Positive charged surface: 572.739  Negative charged surface: 199.125  Volume: 432.625
  Hydrophobic surface: 684.5  Hydrophilic surface: 87.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01156181
COMGENEX-ZINC04733873