MMsINC Database Search


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MMsINC code: MMs01201186

Type: Neutral
Formula: C₂₃H₂₆ClFN₂O₂

SMILES:

Clc1cc(ccc1)CN(CC1ON=C(C1)c1cc(F)ccc1)C(=O)CC(C)(C)C

InChI:

InChI=1/C23H26ClFN2O2/c1-23(2,3)13-22(28)27(14-16-6-4-8-18(24)10-16)15-20-12-21(26-29-20)17-7-5-9-19(25)11-17/h4-11,20H,12-15H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2236 kcal/mol

Physical Properties
Molecular Weight: 416.924 g/mol	logS: -6.56664	SlogP: 5.7035	Reactive groups: 0

Topological Properties
Globularity: 0.0841529	Sterimol/B1: 2.27588	Sterimol/B2: 3.10073	Sterimol/B3: 5.22796
Sterimol/B4: 9.97357	Sterimol/L: 18.6668

Surface and Volume Properties
Accessible surface: 688.325	Positive charged surface: 368.72	Negative charged surface: 319.605	Volume: 399.625
Hydrophobic surface: 584.964	Hydrophilic surface: 103.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.