AURORAFEINCHEMIE-ZINC03999792

MMsINC code: MMs00460237

• Type: Ionized
• Formula: C₂₅H₃₄FN₂O₃+
• SMILES: Fc1ccccc1N1CC[NH+](CC1)CC1C2C(OC1=O)CC1(C(C2)C2(OC2)CCC1)C
• InChI: InChI=1/C25H33FN2O3/c1-24-7-4-8-25(16-30-25)22(24)13-17-18(23(29)31-21(17)14-24)15-27-9-11-28(12-10-27)20-6-3-2-5-19(20)26/h2-3,5-6,17-18,21-22H,4,7-16H2,1H3/p+1/t17-,18-,21-,22+,24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=128.88 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.556 g/mol
• logS: -4.59877
• SlogP: 2.0576
• Reactive groups: 1

Topological Properties

• Globularity: 0.052192
• Sterimol/B1: 2.08829
• Sterimol/B2: 3.33422
• Sterimol/B3: 5.53214
• Sterimol/B4: 6.61813
• Sterimol/L: 19.9774

Surface and Volume Properties

• Accessible surface: 674.646
• Positive charged surface: 479.742
• Negative charged surface: 194.904
• Volume: 420
• Hydrophobic surface: 583.315
• Hydrophilic surface: 91.331

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1