PUBCHEM-ZINC05899303

MMsINC code: MMs03435193

• Type: Neutral
• Formula: C₁₈H₂₀N₂O₃
• SMILES: OC(=O)C1Nc2c(cc(cc2)C(=O)N2CCCC2)C2C1CC=C2
• InChI: InChI=1/C18H20N2O3/c21-17(20-8-1-2-9-20)11-6-7-15-14(10-11)12-4-3-5-13(12)16(19-15)18(22)23/h3-4,6-7,10,12-13,16,19H,1-2,5,8-9H2,(H,22,23)/t12-,13+,16-/m1/s1

Potential Energy
Epot(MMFF94)=117.086 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.369 g/mol
• logS: -2.44104
• SlogP: 2.461
• Reactive groups: 0

Topological Properties

• Globularity: 0.05255
• Sterimol/B1: 3.24561
• Sterimol/B2: 3.28262
• Sterimol/B3: 4.10274
• Sterimol/B4: 5.12149
• Sterimol/L: 15.8018

Surface and Volume Properties

• Accessible surface: 523.645
• Positive charged surface: 371.044
• Negative charged surface: 152.601
• Volume: 291.625
• Hydrophobic surface: 374.202
• Hydrophilic surface: 149.443

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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