MMsINC Database Search


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MMsINC code: MMs00036933

Type: Neutral
Formula: C₁₉H₂₇FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)N1CC(CC)C(CC1)CC(=O)NCCOC

InChI:

InChI=1/C19H27FN2O3/c1-3-14-13-22(19(24)15-4-6-17(20)7-5-15)10-8-16(14)12-18(23)21-9-11-25-2/h4-7,14,16H,3,8-13H2,1-2H3,(H,21,23)/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2455 kcal/mol

Physical Properties
Molecular Weight: 350.434 g/mol	logS: -3.26283	SlogP: 2.4667	Reactive groups: 0

Topological Properties
Globularity: 0.0743812	Sterimol/B1: 2.2922	Sterimol/B2: 3.14589	Sterimol/B3: 5.01232
Sterimol/B4: 8.97209	Sterimol/L: 17.7591

Surface and Volume Properties
Accessible surface: 628.161	Positive charged surface: 454.051	Negative charged surface: 174.111	Volume: 343.875
Hydrophobic surface: 536.763	Hydrophilic surface: 91.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.