NCID-ZINC05063000

MMsINC code: MMs02434783

• Type: Neutral
• Formula: C₁₉H₂₅N₃O
• SMILES: O=C(NC(C)C)C1CC2C(N(C1)C)Cc1c3c2cccc3[nH]c1
• InChI: InChI=1/C19H25N3O/c1-11(2)21-19(23)13-7-15-14-5-4-6-16-18(14)12(9-20-16)8-17(15)22(3)10-13/h4-6,9,11,13,15,17,20H,7-8,10H2,1-3H3,(H,21,23)/t13-,15+,17+/m1/s1

Potential Energy
Epot(MMFF94)=76.4601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.429 g/mol
• logS: -2.60021
• SlogP: 2.65247
• Reactive groups: 0

Topological Properties

• Globularity: 0.124024
• Sterimol/B1: 2.38176
• Sterimol/B2: 4.47509
• Sterimol/B3: 5.26212
• Sterimol/B4: 5.72484
• Sterimol/L: 14.7817

Surface and Volume Properties

• Accessible surface: 550.241
• Positive charged surface: 396.954
• Negative charged surface: 149.537
• Volume: 317.875
• Hydrophobic surface: 434.404
• Hydrophilic surface: 115.837

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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