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COMGENEX-ZINC06690463

 MMsINC code: MMs01185862
Type: Neutral
Formula: C17H24N4O4
SMILES:   O(CCn1c2c(nc1C(NC(=O)NCCC)C)cc(cc2)C(O)=O)C
InChI:   InChI=1/C17H24N4O4/c1-4-7-18-17(24)19-11(2)15-20-13-10-12(16(22)23)5-6-14(13)21(15)8-9-25-3/h5-6,10-11H,4,7-9H2,1-3H3,(H,22,23)(H2,18,19,24)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.20652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.403 g/mol  logS: -2.48599  SlogP: 2.513  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109739  Sterimol/B1: 2.38054  Sterimol/B2: 4.83333  Sterimol/B3: 6.20905
  Sterimol/B4: 8.39241  Sterimol/L: 18.3309 
 
 Surface and Volume Properties
  Accessible surface: 644.488  Positive charged surface: 463.993  Negative charged surface: 180.494  Volume: 335.125
  Hydrophobic surface: 421.848  Hydrophilic surface: 222.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01185863
COMGENEX-ZINC06690463