PUBCHEM-ZINC06511230

MMsINC code: MMs03776356

• Type: Neutral
• Formula: C₃₁H₃₉FN₄O₂
• SMILES: Fc1ccc(cc1)C(N(C(=O)c1[nH]c(cc1)-c1ccccc1)CCCN(CC)CC)C(=O)NC1CCCC1
• InChI: InChI=1/C31H39FN4O2/c1-3-35(4-2)21-10-22-36(31(38)28-20-19-27(34-28)23-11-6-5-7-12-23)29(24-15-17-25(32)18-16-24)30(37)33-26-13-8-9-14-26/h5-7,11-12,15-20,26,29,34H,3-4,8-10,13-14,21-22H2,1-2H3,(H,33,37)/t29-/m1/s1

Potential Energy
Epot(MMFF94)=164.952 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.677 g/mol
• logS: -6.36179
• SlogP: 5.8905
• Reactive groups: 0

Topological Properties

• Globularity: 0.078585
• Sterimol/B1: 2.98005
• Sterimol/B2: 3.905
• Sterimol/B3: 4.86014
• Sterimol/B4: 10.4311
• Sterimol/L: 18.4008

Surface and Volume Properties

• Accessible surface: 791.545
• Positive charged surface: 486.01
• Negative charged surface: 305.535
• Volume: 519.5
• Hydrophobic surface: 708.247
• Hydrophilic surface: 83.298

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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