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PUBCHEM-ZINC06092840

 MMsINC code: MMs03539004
Type: Neutral
Formula: C17H26N2O2
SMILES:   O(C(=O)C1CCC(CC1)CN)c1ccc(cc1)CCCN
InChI:   InChI=1/C17H26N2O2/c18-11-1-2-13-5-9-16(10-6-13)21-17(20)15-7-3-14(12-19)4-8-15/h5-6,9-10,14-15H,1-4,7-8,11-12,18-19H2/t14-,15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -2.13929  SlogP: 2.24837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268724  Sterimol/B1: 2.81094  Sterimol/B2: 2.93797  Sterimol/B3: 3.4783
  Sterimol/B4: 4.68712  Sterimol/L: 20.3979 
 
 Surface and Volume Properties
  Accessible surface: 585.033  Positive charged surface: 444.176  Negative charged surface: 140.856  Volume: 303.125
  Hydrophobic surface: 433.611  Hydrophilic surface: 151.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03539005
PUBCHEM-ZINC06092840