PUBCHEM-ZINC05689413

MMsINC code: MMs03349559

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=60.2599 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: 0.0270895
• Sterimol/B1: 2.3693
• Sterimol/B2: 3.42192
• Sterimol/B3: 3.7675
• Sterimol/B4: 6.63871
• Sterimol/L: 19.0218

Surface and Volume Properties

• Accessible surface: 595.091
• Positive charged surface: 408.575
• Negative charged surface: 181.717
• Volume: 321.5
• Hydrophobic surface: 485.818
• Hydrophilic surface: 109.273

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