FDA-ZINC03831067

MMsINC code: MMs01726967

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₂
• SMILES: OCC(NC(=O)C1C=C2C(N(C1)C)Cc1c3c2cccc3[nH]c1)CC
• InChI: InChI=1/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1

Potential Energy
Epot(MMFF94)=93.9846 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.439 g/mol
• logS: -2.64984
• SlogP: 1.92467
• Reactive groups: 0

Topological Properties

• Globularity: 0.0431908
• Sterimol/B1: 2.93674
• Sterimol/B2: 3.28226
• Sterimol/B3: 4.55219
• Sterimol/B4: 7.31428
• Sterimol/L: 15.7582

Surface and Volume Properties

• Accessible surface: 591.35
• Positive charged surface: 436.96
• Negative charged surface: 149.554
• Volume: 336.5
• Hydrophobic surface: 442.147
• Hydrophilic surface: 149.203

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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