IBS-ZINC05136701

MMsINC code: MMs01923932

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₄
• SMILES: O1CCCC1CN\C=C/1\C(=O)N(c2cc(C)c(cc2)C)C(=O)NC\1=O
• InChI: InChI=1/C18H21N3O4/c1-11-5-6-13(8-12(11)2)21-17(23)15(16(22)20-18(21)24)10-19-9-14-4-3-7-25-14/h5-6,8,10,14,19H,3-4,7,9H2,1-2H3,(H,20,22,24)/b15-10-/t14-/m1/s1

Potential Energy
Epot(MMFF94)=76.4042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.383 g/mol
• logS: -3.93762
• SlogP: 1.53874
• Reactive groups: 0

Topological Properties

• Globularity: 0.0762978
• Sterimol/B1: 2.45296
• Sterimol/B2: 3.30979
• Sterimol/B3: 4.57803
• Sterimol/B4: 9.03335
• Sterimol/L: 15.9204

Surface and Volume Properties

• Accessible surface: 608.625
• Positive charged surface: 405.982
• Negative charged surface: 202.643
• Volume: 322.25
• Hydrophobic surface: 460.043
• Hydrophilic surface: 148.582

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