MMsINC Database Search


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MMsINC code: MMs00243636

Type: Neutral
Formula: C₁₉H₂₂FN₃O₂

SMILES:

Fc1cc(ccc1)CN1C=CC=C(NC(=O)NC2CCCCC2)C1=O

InChI:

InChI=1/C19H22FN3O2/c20-15-7-4-6-14(12-15)13-23-11-5-10-17(18(23)24)22-19(25)21-16-8-2-1-3-9-16/h4-7,10-12,16H,1-3,8-9,13H2,(H2,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1741 kcal/mol

Physical Properties
Molecular Weight: 343.402 g/mol	logS: -4.19771	SlogP: 3.4638	Reactive groups: 0

Topological Properties
Globularity: 0.0841932	Sterimol/B1: 2.69097	Sterimol/B2: 3.55758	Sterimol/B3: 4.19532
Sterimol/B4: 8.37438	Sterimol/L: 15.5376

Surface and Volume Properties
Accessible surface: 605.182	Positive charged surface: 397.843	Negative charged surface: 207.339	Volume: 329.5
Hydrophobic surface: 521.685	Hydrophilic surface: 83.497

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

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.