CHEMDIV-ZINC00218244

MMsINC code: MMs00842498

• Type: Neutral
• Formula: C₁₉H₂₆N₂O
• SMILES: O=C(NC1CCCCC1C)CCc1c2c(n(c1)C)cccc2
• InChI: InChI=1/C19H26N2O/c1-14-7-3-5-9-17(14)20-19(22)12-11-15-13-21(2)18-10-6-4-8-16(15)18/h4,6,8,10,13-14,17H,3,5,7,9,11-12H2,1-2H3,(H,20,22)/t14-,17-/m1/s1

Potential Energy
Epot(MMFF94)=31.9747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.43 g/mol
• logS: -3.33122
• SlogP: 4.16497
• Reactive groups: 0

Topological Properties

• Globularity: 0.039372
• Sterimol/B1: 2.71893
• Sterimol/B2: 2.95167
• Sterimol/B3: 4.04185
• Sterimol/B4: 7.0053
• Sterimol/L: 17.1096

Surface and Volume Properties

• Accessible surface: 589.672
• Positive charged surface: 428.592
• Negative charged surface: 156.506
• Volume: 317.625
• Hydrophobic surface: 519.861
• Hydrophilic surface: 69.811

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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