PUBCHEM-ZINC00905813

MMsINC code: MMs02742564

• Type: Neutral
• Formula: C₂₈H₂₇ClFN₇O₂
• SMILES: Clc1cc(N(C(C(=O)NC2CCCCC2)c2ncccc2)C(=O)Cn2nc(nn2)-c2ccccc2)ccc1F
• InChI: InChI=1/C28H27ClFN7O2/c29-22-17-21(14-15-23(22)30)37(25(38)18-36-34-27(33-35-36)19-9-3-1-4-10-19)26(24-13-7-8-16-31-24)28(39)32-20-11-5-2-6-12-20/h1,3-4,7-10,13-17,20,26H,2,5-6,11-12,18H2,(H,32,39)/t26-/m1/s1

Potential Energy
Epot(MMFF94)=216.64 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.022 g/mol
• logS: -7.14123
• SlogP: 5.1129
• Reactive groups: 0

Topological Properties

• Globularity: 0.152438
• Sterimol/B1: 3.60612
• Sterimol/B2: 5.36115
• Sterimol/B3: 5.80816
• Sterimol/B4: 9.9914
• Sterimol/L: 18.2341

Surface and Volume Properties

• Accessible surface: 818.891
• Positive charged surface: 453.065
• Negative charged surface: 365.826
• Volume: 490.375
• Hydrophobic surface: 709.255
• Hydrophilic surface: 109.636

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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