IBS-ZINC06785989

MMsINC code: MMs01972127

• Type: Neutral
• Formula: C₂₂H₂₄ClN₃O₃
• SMILES: Clc1cc(ccc1)C1N(CCN(CC)CC)C(=O)C(=O)C1C(=O)c1ccncc1
• InChI: InChI=1/C22H24ClN3O3/c1-3-25(4-2)12-13-26-19(16-6-5-7-17(23)14-16)18(21(28)22(26)29)20(27)15-8-10-24-11-9-15/h5-11,14,18-19H,3-4,12-13H2,1-2H3/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=78.0398 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.905 g/mol
• logS: -3.7894
• SlogP: 3.1238
• Reactive groups: 0

Topological Properties

• Globularity: 0.155812
• Sterimol/B1: 2.35783
• Sterimol/B2: 3.11135
• Sterimol/B3: 7.19598
• Sterimol/B4: 9.04502
• Sterimol/L: 16.8351

Surface and Volume Properties

• Accessible surface: 681.641
• Positive charged surface: 402.631
• Negative charged surface: 279.009
• Volume: 390
• Hydrophobic surface: 528.08
• Hydrophilic surface: 153.561

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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