ASINEX-ZINC04904309

MMsINC code: MMs00400318

• Type: Neutral
• Formula: C₁₈H₂₂Cl₂N₄O₃
• SMILES: Clc1c(NC(=O)\C=C(/NNC(=O)C(=O)NC2CCCCC2)\C)cccc1Cl
• InChI: InChI=1/C18H22Cl2N4O3/c1-11(10-15(25)22-14-9-5-8-13(19)16(14)20)23-24-18(27)17(26)21-12-6-3-2-4-7-12/h5,8-10,12,23H,2-4,6-7H2,1H3,(H,21,26)(H,22,25)(H,24,27)/b11-10-

Potential Energy
Epot(MMFF94)=99.2598 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.305 g/mol
• logS: -5.14785
• SlogP: 2.9054
• Reactive groups: 0

Topological Properties

• Globularity: 0.0250988
• Sterimol/B1: 2.13383
• Sterimol/B2: 3.49973
• Sterimol/B3: 3.65621
• Sterimol/B4: 9.34061
• Sterimol/L: 21.3365

Surface and Volume Properties

• Accessible surface: 683.182
• Positive charged surface: 377.049
• Negative charged surface: 306.133
• Volume: 364.5
• Hydrophobic surface: 555.719
• Hydrophilic surface: 127.463

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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