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PUBCHEM-ZINC02020619

 MMsINC code: MMs02855903
Type: Neutral
Formula: C17H26N2O2
SMILES:   O(C(=O)c1ccc(N)cc1)C(CCNC1CCCCC1)C
InChI:   InChI=1/C17H26N2O2/c1-13(11-12-19-16-5-3-2-4-6-16)21-17(20)14-7-9-15(18)10-8-14/h7-10,13,16,19H,2-6,11-12,18H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -3.25455  SlogP: 3.1265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903645  Sterimol/B1: 2.31035  Sterimol/B2: 3.28519  Sterimol/B3: 4.34816
  Sterimol/B4: 8.94218  Sterimol/L: 16.0282 
 
 Surface and Volume Properties
  Accessible surface: 592.734  Positive charged surface: 424.803  Negative charged surface: 167.931  Volume: 306.25
  Hydrophobic surface: 467.73  Hydrophilic surface: 125.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02855904
PUBCHEM-ZINC02020619