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PUBCHEM-ZINC03634937

 MMsINC code: MMs03029187
Type: Neutral
Formula: C18H29N3O4
SMILES:   Oc1cc(NC(=O)CNC(C)C)ccc1C(OCCN(CC)CC)=O
InChI:   InChI=1/C18H29N3O4/c1-5-21(6-2)9-10-25-18(24)15-8-7-14(11-16(15)22)20-17(23)12-19-13(3)4/h7-8,11,13,19,22H,5-6,9-10,12H2,1-4H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.447 g/mol  logS: -2.58042  SlogP: 1.8273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528705  Sterimol/B1: 2.20509  Sterimol/B2: 4.92972  Sterimol/B3: 6.05161
  Sterimol/B4: 6.86823  Sterimol/L: 19.0525 
 
 Surface and Volume Properties
  Accessible surface: 677.008  Positive charged surface: 490.496  Negative charged surface: 186.513  Volume: 356.25
  Hydrophobic surface: 462.479  Hydrophilic surface: 214.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03029188
PUBCHEM-ZINC03634937