CHEMDIV-ZINC00216248

MMsINC code: MMs00841889

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₂
• SMILES: O1CCCC1CNC(=O)c1cc2ncn(c2cc1)-c1cc(ccc1)C
• InChI: InChI=1/C20H21N3O2/c1-14-4-2-5-16(10-14)23-13-22-18-11-15(7-8-19(18)23)20(24)21-12-17-6-3-9-25-17/h2,4-5,7-8,10-11,13,17H,3,6,9,12H2,1H3,(H,21,24)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=85.0452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.407 g/mol
• logS: -4.83752
• SlogP: 3.24272
• Reactive groups: 0

Topological Properties

• Globularity: 0.0297838
• Sterimol/B1: 2.47277
• Sterimol/B2: 3.69385
• Sterimol/B3: 4.6607
• Sterimol/B4: 5.90891
• Sterimol/L: 19.276

Surface and Volume Properties

• Accessible surface: 621.106
• Positive charged surface: 410.528
• Negative charged surface: 210.579
• Volume: 331
• Hydrophobic surface: 539.85
• Hydrophilic surface: 81.256

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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