IBS-ZINC05016727

MMsINC code: MMs01911496

• Type: Neutral
• Formula: C₂₂H₂₄ClN₃O₃
• SMILES: Clc1ccc(cc1)C1N(CCN(CC)CC)C(=O)C(=O)C1C(=O)c1ccncc1
• InChI: InChI=1/C22H24ClN3O3/c1-3-25(4-2)13-14-26-19(15-5-7-17(23)8-6-15)18(21(28)22(26)29)20(27)16-9-11-24-12-10-16/h5-12,18-19H,3-4,13-14H2,1-2H3/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=78.6696 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: 0.118883
• Sterimol/B1: 2.81256
• Sterimol/B2: 5.4463
• Sterimol/B3: 6.05885
• Sterimol/B4: 7.54459
• Sterimol/L: 16.4799

Surface and Volume Properties

• Accessible surface: 682.977
• Positive charged surface: 404.359
• Negative charged surface: 278.619
• Volume: 390.625
• Hydrophobic surface: 530.943
• Hydrophilic surface: 152.034

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