CHEMDIV-ZINC03960379

MMsINC code: MMs00921977

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₄
• SMILES: O=C1NC(CC1)C(=O)NC(C(=O)NCCCOCC)c1ccc(cc1)C
• InChI: InChI=1/C19H27N3O4/c1-3-26-12-4-11-20-19(25)17(14-7-5-13(2)6-8-14)22-18(24)15-9-10-16(23)21-15/h5-8,15,17H,3-4,9-12H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)/t15-,17+/m1/s1

Potential Energy
Epot(MMFF94)=68.3432 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.442 g/mol
• logS: -3.25422
• SlogP: 1.06922
• Reactive groups: 0

Topological Properties

• Globularity: 0.0497698
• Sterimol/B1: 3.2996
• Sterimol/B2: 3.94282
• Sterimol/B3: 4.61027
• Sterimol/B4: 7.04267
• Sterimol/L: 20.3425

Surface and Volume Properties

• Accessible surface: 686.783
• Positive charged surface: 479.316
• Negative charged surface: 207.467
• Volume: 356.125
• Hydrophobic surface: 508.693
• Hydrophilic surface: 178.09

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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