PUBCHEM-ZINC05689414

MMsINC code: MMs03349560

• Type: Neutral
• Formula: C₂₀H₂₁N₃O
• SMILES: O=C(NCc1ncccc1)c1cc2c3CC(CCc3[nH]c2cc1)C
• InChI: InChI=1/C20H21N3O/c1-13-5-7-18-16(10-13)17-11-14(6-8-19(17)23-18)20(24)22-12-15-4-2-3-9-21-15/h2-4,6,8-9,11,13,23H,5,7,10,12H2,1H3,(H,22,24)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=60.1949 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.408 g/mol
• logS: -4.08762
• SlogP: 3.88404
• Reactive groups: 0

Topological Properties

• Globularity: 0.0274359
• Sterimol/B1: 2.32849
• Sterimol/B2: 3.62356
• Sterimol/B3: 3.64148
• Sterimol/B4: 6.63346
• Sterimol/L: 19.0324

Surface and Volume Properties

• Accessible surface: 596.269
• Positive charged surface: 409.403
• Negative charged surface: 181.418
• Volume: 322
• Hydrophobic surface: 488.525
• Hydrophilic surface: 107.744

Pharmacophoric Properties

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