NCID-ZINC05580040

MMsINC code: MMs02477740

• Type: Neutral
• Formula: C₃₄H₃₆ClN₅O₃
• SMILES: Clc1nc(nc2ncn(c12)C1OC(COc2ccc(cc2)C)C(Oc2ccc(cc2)C)C1)Nc1ccc(cc1)CCCC
• InChI: InChI=1/C34H36ClN5O3/c1-4-5-6-24-11-13-25(14-12-24)37-34-38-32(35)31-33(39-34)36-21-40(31)30-19-28(42-27-17-9-23(3)10-18-27)29(43-30)20-41-26-15-7-22(2)8-16-26/h7-18,21,28-30H,4-6,19-20H2,1-3H3,(H,37,38,39)/t28-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=114.098 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 598.147 g/mol
• logS: -11.6644
• SlogP: 8.09231
• Reactive groups: 0

Topological Properties

• Globularity: 0.0325154
• Sterimol/B1: 3.70668
• Sterimol/B2: 4.50909
• Sterimol/B3: 6.96348
• Sterimol/B4: 8.02185
• Sterimol/L: 27.2781

Surface and Volume Properties

• Accessible surface: 991.82
• Positive charged surface: 620.405
• Negative charged surface: 371.415
• Volume: 575.875
• Hydrophobic surface: 854.166
• Hydrophilic surface: 137.654

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0