OTAVA-ZINC06144015

MMsINC code: MMs02607537

• Type: Neutral
• Formula: C₂₆H₂₆ClN₃O₄
• SMILES: Clc1ccc(cc1)C1N(CCCn2ccnc2)C(=O)C(O)=C1C(=O)c1ccc(OC(C)C)cc1
• InChI: InChI=1/C26H26ClN3O4/c1-17(2)34-21-10-6-19(7-11-21)24(31)22-23(18-4-8-20(27)9-5-18)30(26(33)25(22)32)14-3-13-29-15-12-28-16-29/h4-12,15-17,23,32H,3,13-14H2,1-2H3/t23-/m1/s1

Potential Energy
Epot(MMFF94)=94.0054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 479.964 g/mol
• logS: -5.79603
• SlogP: 5.3542
• Reactive groups: 1

Topological Properties

• Globularity: 0.195762
• Sterimol/B1: 5.5907
• Sterimol/B2: 5.69387
• Sterimol/B3: 6.13578
• Sterimol/B4: 9.6387
• Sterimol/L: 15.5692

Surface and Volume Properties

• Accessible surface: 789.953
• Positive charged surface: 467.287
• Negative charged surface: 322.666
• Volume: 449.875
• Hydrophobic surface: 599.433
• Hydrophilic surface: 190.52

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0