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COMGENEX-ZINC06740009

 MMsINC code: MMs01198859
Type: Neutral
Formula: C18H24N4O
SMILES:   O(C)c1ccc(cc1)-c1nc(C)c(CC)c(n1)N1CCNCC1
InChI:   InChI=1/C18H24N4O/c1-4-16-13(2)20-17(14-5-7-15(23-3)8-6-14)21-18(16)22-11-9-19-10-12-22/h5-8,19H,4,9-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.417 g/mol  logS: -4.16731  SlogP: 2.43259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708138  Sterimol/B1: 2.41413  Sterimol/B2: 4.16062  Sterimol/B3: 4.81002
  Sterimol/B4: 7.65497  Sterimol/L: 15.7117 
 
 Surface and Volume Properties
  Accessible surface: 582.165  Positive charged surface: 438.062  Negative charged surface: 138.127  Volume: 323.125
  Hydrophobic surface: 495.59  Hydrophilic surface: 86.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01198860
COMGENEX-ZINC06740009