CHEMDIV-ZINC00429723

MMsINC code: MMs00853481

• Type: Neutral
• Formula: C₁₈H₁₉N₃O₃
• SMILES: O1CCCC1CNC(=O)c1n(c-2c(c1)C(=O)Nc1c-2cccc1)C
• InChI: InChI=1/C18H19N3O3/c1-21-15(18(23)19-10-11-5-4-8-24-11)9-13-16(21)12-6-2-3-7-14(12)20-17(13)22/h2-3,6-7,9,11H,4-5,8,10H2,1H3,(H,19,23)(H,20,22)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=88.4505 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.368 g/mol
• logS: -3.43585
• SlogP: 2.5258
• Reactive groups: 0

Topological Properties

• Globularity: 0.017269
• Sterimol/B1: 3.05071
• Sterimol/B2: 3.1379
• Sterimol/B3: 4.38321
• Sterimol/B4: 6.09521
• Sterimol/L: 16.7657

Surface and Volume Properties

• Accessible surface: 562.897
• Positive charged surface: 369.464
• Negative charged surface: 193.434
• Volume: 305.5
• Hydrophobic surface: 429.833
• Hydrophilic surface: 133.064

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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