IBS-ZINC05454657

MMsINC code: MMs01949727

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₄
• SMILES: O1CCCC1CN\C=C/1\C(=O)N(c2cccc(C)c2C)C(=O)NC\1=O
• InChI: InChI=1/C18H21N3O4/c1-11-5-3-7-15(12(11)2)21-17(23)14(16(22)20-18(21)24)10-19-9-13-6-4-8-25-13/h3,5,7,10,13,19H,4,6,8-9H2,1-2H3,(H,20,22,24)/b14-10-/t13-/m1/s1

Potential Energy
Epot(MMFF94)=80.5472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.383 g/mol
• logS: -3.62417
• SlogP: 1.53874
• Reactive groups: 0

Topological Properties

• Globularity: 0.109464
• Sterimol/B1: 2.56138
• Sterimol/B2: 2.56506
• Sterimol/B3: 5.98799
• Sterimol/B4: 8.49321
• Sterimol/L: 15.8115

Surface and Volume Properties

• Accessible surface: 600.111
• Positive charged surface: 388.225
• Negative charged surface: 211.886
• Volume: 320.75
• Hydrophobic surface: 459.734
• Hydrophilic surface: 140.377

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