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PUBCHEM-ZINC02020733

 MMsINC code: MMs02856032
Type: Neutral
Formula: C17H28N2O3
SMILES:   O(C(=O)c1ccc(NCCC)cc1)CC(O)CN(CC)CC
InChI:   InChI=1/C17H28N2O3/c1-4-11-18-15-9-7-14(8-10-15)17(21)22-13-16(20)12-19(5-2)6-3/h7-10,16,18,20H,4-6,11-13H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.422 g/mol  logS: -2.44182  SlogP: 2.368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344957  Sterimol/B1: 1.98683  Sterimol/B2: 3.78204  Sterimol/B3: 4.30638
  Sterimol/B4: 7.46152  Sterimol/L: 20.4531 
 
 Surface and Volume Properties
  Accessible surface: 626.453  Positive charged surface: 455.866  Negative charged surface: 170.588  Volume: 326.375
  Hydrophobic surface: 475.971  Hydrophilic surface: 150.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02856033
PUBCHEM-ZINC02020733