ENAMINE-ZINC03325525

MMsINC code: MMs01372881

• Type: Neutral
• Formula: C₁₉H₂₂N₂O
• SMILES: O=C(Nc1ccccc1)C(NC1CCCc2c1cccc2)C
• InChI: InChI=1/C19H22N2O/c1-14(19(22)21-16-10-3-2-4-11-16)20-18-13-7-9-15-8-5-6-12-17(15)18/h2-6,8,10-12,14,18,20H,7,9,13H2,1H3,(H,21,22)/t14-,18-/m0/s1

Potential Energy
Epot(MMFF94)=80.751 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 294.398 g/mol
• logS: -4.34988
• SlogP: 3.77627
• Reactive groups: 0

Topological Properties

• Globularity: 0.0901983
• Sterimol/B1: 2.12273
• Sterimol/B2: 3.91599
• Sterimol/B3: 6.04472
• Sterimol/B4: 6.13438
• Sterimol/L: 16.5853

Surface and Volume Properties

• Accessible surface: 562.293
• Positive charged surface: 344.654
• Negative charged surface: 217.64
• Volume: 307.875
• Hydrophobic surface: 503.578
• Hydrophilic surface: 58.715

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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