ASINEX-ZINC04985926

MMsINC code: MMs00422898

• Type: Neutral
• Formula: C₁₈H₂₃FN₄O
• SMILES: Fc1ccccc1C(n1nnc(c1)C(=O)NC1CCCCC1C)C
• InChI: InChI=1/C18H23FN4O/c1-12-7-3-6-10-16(12)20-18(24)17-11-23(22-21-17)13(2)14-8-4-5-9-15(14)19/h4-5,8-9,11-13,16H,3,6-7,10H2,1-2H3,(H,20,24)/t12-,13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=52.0296 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.407 g/mol
• logS: -3.59724
• SlogP: 3.4305
• Reactive groups: 0

Topological Properties

• Globularity: 0.0593323
• Sterimol/B1: 2.21829
• Sterimol/B2: 3.46748
• Sterimol/B3: 4.5234
• Sterimol/B4: 7.17059
• Sterimol/L: 17.3575

Surface and Volume Properties

• Accessible surface: 595.344
• Positive charged surface: 359.58
• Negative charged surface: 235.764
• Volume: 322.5
• Hydrophobic surface: 469.448
• Hydrophilic surface: 125.896

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1