PUBCHEM-ZINC05291873

MMsINC code: MMs03234048

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₃
• SMILES: O=C1N(CC(=O)NCC(C)c2ccccc2)C(=O)NC12CCCCC2
• InChI: InChI=1/C19H25N3O3/c1-14(15-8-4-2-5-9-15)12-20-16(23)13-22-17(24)19(21-18(22)25)10-6-3-7-11-19/h2,4-5,8-9,14H,3,6-7,10-13H2,1H3,(H,20,23)(H,21,25)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=38.9143 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.427 g/mol
• logS: -3.70934
• SlogP: 2.161
• Reactive groups: 0

Topological Properties

• Globularity: 0.0518217
• Sterimol/B1: 2.22848
• Sterimol/B2: 3.20758
• Sterimol/B3: 4.58457
• Sterimol/B4: 6.50117
• Sterimol/L: 18.401

Surface and Volume Properties

• Accessible surface: 618.156
• Positive charged surface: 405.206
• Negative charged surface: 212.949
• Volume: 335.75
• Hydrophobic surface: 475.034
• Hydrophilic surface: 143.122

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