IBS-ZINC05027020

MMsINC code: MMs01915624

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₄
• SMILES: O1CCCC1CN\C(\C)=C/1\C(=O)N(c2ccccc2C)C(=O)NC\1=O
• InChI: InChI=1/C18H21N3O4/c1-11-6-3-4-8-14(11)21-17(23)15(16(22)20-18(21)24)12(2)19-10-13-7-5-9-25-13/h3-4,6,8,13,19H,5,7,9-10H2,1-2H3,(H,20,22,24)/b15-12-/t13-/m0/s1

Potential Energy
Epot(MMFF94)=81.721 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.383 g/mol
• logS: -3.45641
• SlogP: 1.62042
• Reactive groups: 0

Topological Properties

• Globularity: 0.0976909
• Sterimol/B1: 2.20692
• Sterimol/B2: 4.66366
• Sterimol/B3: 6.30316
• Sterimol/B4: 6.53649
• Sterimol/L: 14.5756

Surface and Volume Properties

• Accessible surface: 591.924
• Positive charged surface: 386.801
• Negative charged surface: 205.122
• Volume: 321.125
• Hydrophobic surface: 464.208
• Hydrophilic surface: 127.716

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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