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COMGENEX-ZINC05097413

 MMsINC code: MMs01175143
Type: Neutral
Formula: C21H25N3O2
SMILES:   O(C)c1ccc(N2C(=Nc3c(cccc3)C2=O)C(NCCC)CC)cc1
InChI:   InChI=1/C21H25N3O2/c1-4-14-22-18(5-2)20-23-19-9-7-6-8-17(19)21(25)24(20)15-10-12-16(26-3)13-11-15/h6-13,18,22H,4-5,14H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.7846  SlogP: 4.1638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274302  Sterimol/B1: 2.23784  Sterimol/B2: 2.42263  Sterimol/B3: 7.71213
  Sterimol/B4: 9.99612  Sterimol/L: 16.2463 
 
 Surface and Volume Properties
  Accessible surface: 631.764  Positive charged surface: 430.08  Negative charged surface: 201.684  Volume: 357.625
  Hydrophobic surface: 539.843  Hydrophilic surface: 91.921
 
 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


MMs01175144
COMGENEX-ZINC05097413