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COMGENEX-ZINC04561668

 MMsINC code: MMs01146446
Type: Neutral
Formula: C21H25N3O2
SMILES:   O(CC)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C(NCCC)C
InChI:   InChI=1/C21H25N3O2/c1-4-14-22-15(3)20-23-17-11-7-6-10-16(17)21(25)24(20)18-12-8-9-13-19(18)26-5-2/h6-13,15,22H,4-5,14H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.91004  SlogP: 4.1638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251311  Sterimol/B1: 4.3488  Sterimol/B2: 5.31364  Sterimol/B3: 6.36412
  Sterimol/B4: 7.3145  Sterimol/L: 14.3183 
 
 Surface and Volume Properties
  Accessible surface: 638.257  Positive charged surface: 418.533  Negative charged surface: 219.724  Volume: 356.25
  Hydrophobic surface: 535.087  Hydrophilic surface: 103.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01146447
COMGENEX-ZINC04561668