PUBCHEM-ZINC06345190

MMsINC code: MMs03678675

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₃
• SMILES: OCC(NC(=O)c1[nH]c2c(c1)cccc2)C(=O)NC1CCCC1
• InChI: InChI=1/C17H21N3O3/c21-10-15(17(23)18-12-6-2-3-7-12)20-16(22)14-9-11-5-1-4-8-13(11)19-14/h1,4-5,8-9,12,15,19,21H,2-3,6-7,10H2,(H,18,23)(H,20,22)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=46.7528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.373 g/mol
• logS: -2.89978
• SlogP: 1.3174
• Reactive groups: 0

Topological Properties

• Globularity: 0.0477957
• Sterimol/B1: 3.697
• Sterimol/B2: 3.7711
• Sterimol/B3: 4.58332
• Sterimol/B4: 4.72424
• Sterimol/L: 18.6408

Surface and Volume Properties

• Accessible surface: 583.725
• Positive charged surface: 373.683
• Negative charged surface: 204.478
• Volume: 305.75
• Hydrophobic surface: 445.69
• Hydrophilic surface: 138.035

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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