ENAMINE-ZINC04964926

MMsINC code: MMs01570303

• Type: Neutral
• Formula: C₁₇H₂₀N₂O₂
• SMILES: Oc1cc(ccc1)\C=C(/C(=O)NC1CCCCC1C)\C#N
• InChI: InChI=1/C17H20N2O2/c1-12-5-2-3-8-16(12)19-17(21)14(11-18)9-13-6-4-7-15(20)10-13/h4,6-7,9-10,12,16,20H,2-3,5,8H2,1H3,(H,19,21)/b14-9+/t12-,16+/m0/s1

Potential Energy
Epot(MMFF94)=57.6066 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.359 g/mol
• logS: -3.73475
• SlogP: 2.99408
• Reactive groups: 0

Topological Properties

• Globularity: 0.0979598
• Sterimol/B1: 2.28109
• Sterimol/B2: 2.53576
• Sterimol/B3: 5.81959
• Sterimol/B4: 6.00239
• Sterimol/L: 15.102

Surface and Volume Properties

• Accessible surface: 533.088
• Positive charged surface: 329.874
• Negative charged surface: 203.214
• Volume: 287.5
• Hydrophobic surface: 393.359
• Hydrophilic surface: 139.729

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1