ENAMINE-ZINC03325529

MMsINC code: MMs01372887

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=87.8779 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: 0.0826187
• Sterimol/B1: 2.12588
• Sterimol/B2: 4.61413
• Sterimol/B3: 5.40889
• Sterimol/B4: 5.72401
• Sterimol/L: 16.5806

Surface and Volume Properties

• Accessible surface: 560.519
• Positive charged surface: 345.408
• Negative charged surface: 215.11
• Volume: 307.5
• Hydrophobic surface: 501.672
• Hydrophilic surface: 58.847

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