MMsINC Database Search


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MMsINC code: MMs01155594

Type: Neutral
Formula: C₁₉H₂₁F₂N₃O₂

SMILES:

Fc1cc(ccc1F)C=1NC(=O)C2=C(N=1)CCN(C2)C(=O)CCCCC

InChI:

InChI=1/C19H21F2N3O2/c1-2-3-4-5-17(25)24-9-8-16-13(11-24)19(26)23-18(22-16)12-6-7-14(20)15(21)10-12/h6-7,10H,2-5,8-9,11H2,1H3,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.773 kcal/mol

Physical Properties
Molecular Weight: 361.392 g/mol	logS: -5.18498	SlogP: 2.9079	Reactive groups: 0

Topological Properties
Globularity: 0.0434201	Sterimol/B1: 2.65266	Sterimol/B2: 2.6992	Sterimol/B3: 4.71877
Sterimol/B4: 6.80728	Sterimol/L: 20.3492

Surface and Volume Properties
Accessible surface: 616.411	Positive charged surface: 394.816	Negative charged surface: 221.595	Volume: 329.875
Hydrophobic surface: 488.771	Hydrophilic surface: 127.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.