PUBCHEM-ZINC00390024

MMsINC code: MMs02671535

• Type: Neutral
• Formula: C₁₈H₂₂N₂O
• SMILES: O=C(NC1CC(CCC1)C)Nc1c2c(ccc1)cccc2
• InChI: InChI=1/C18H22N2O/c1-13-6-4-9-15(12-13)19-18(21)20-17-11-5-8-14-7-2-3-10-16(14)17/h2-3,5,7-8,10-11,13,15H,4,6,9,12H2,1H3,(H2,19,20,21)/t13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=48.2028 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.387 g/mol
• logS: -5.29243
• SlogP: 4.54
• Reactive groups: 0

Topological Properties

• Globularity: 0.0720322
• Sterimol/B1: 2.54245
• Sterimol/B2: 4.13553
• Sterimol/B3: 5.60525
• Sterimol/B4: 5.93536
• Sterimol/L: 15.747

Surface and Volume Properties

• Accessible surface: 536.993
• Positive charged surface: 348.587
• Negative charged surface: 177.984
• Volume: 292.375
• Hydrophobic surface: 477.369
• Hydrophilic surface: 59.624

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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