IBS-ZINC03850476

MMsINC code: MMs01871001

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₄
• SMILES: O1CCCC1CN\C=C/1\C(=O)N(c2ccc(cc2C)C)C(=O)NC\1=O
• InChI: InChI=1/C18H21N3O4/c1-11-5-6-15(12(2)8-11)21-17(23)14(16(22)20-18(21)24)10-19-9-13-4-3-7-25-13/h5-6,8,10,13,19H,3-4,7,9H2,1-2H3,(H,20,22,24)/b14-10-/t13-/m1/s1

Potential Energy
Epot(MMFF94)=73.4598 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: 0.0883028
• Sterimol/B1: 2.25068
• Sterimol/B2: 3.84115
• Sterimol/B3: 4.28049
• Sterimol/B4: 9.41496
• Sterimol/L: 16.2501

Surface and Volume Properties

• Accessible surface: 609.831
• Positive charged surface: 400.727
• Negative charged surface: 209.105
• Volume: 322.875
• Hydrophobic surface: 470.174
• Hydrophilic surface: 139.657

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