NCID-ZINC01570251

MMsINC code: MMs02230648

• 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)=75.133 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: 0.105596
• Sterimol/B1: 2.52043
• Sterimol/B2: 3.79272
• Sterimol/B3: 4.00742
• Sterimol/B4: 6.43971
• Sterimol/L: 14.9809

Surface and Volume Properties

• Accessible surface: 533.97
• Positive charged surface: 339.775
• Negative charged surface: 194.195
• Volume: 273.375
• Hydrophobic surface: 273.898
• Hydrophilic surface: 260.072

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