NCID-ZINC01570249

MMsINC code: MMs02230644

• Type: Neutral
• Formula: C₁₄H₂₁N₃O₃
• SMILES: Oc1ccc(cc1)C(NC(=O)C(N)CC(C)C)C(=O)N
• InChI: InChI=1/C14H21N3O3/c1-8(2)7-11(15)14(20)17-12(13(16)19)9-3-5-10(18)6-4-9/h3-6,8,11-12,18H,7,15H2,1-2H3,(H2,16,19)(H,17,20)/t11-,12+/m1/s1

Potential Energy
Epot(MMFF94)=76.1386 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 279.34 g/mol
• logS: -2.6984
• SlogP: 0.5037
• Reactive groups: 0

Topological Properties

• Globularity: 0.102463
• Sterimol/B1: 2.11517
• Sterimol/B2: 4.17957
• Sterimol/B3: 4.82347
• Sterimol/B4: 6.01824
• Sterimol/L: 13.8293

Surface and Volume Properties

• Accessible surface: 533.627
• Positive charged surface: 337.857
• Negative charged surface: 195.77
• Volume: 271.625
• Hydrophobic surface: 273.262
• Hydrophilic surface: 260.365

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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