MMsINC Database Search


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MMsINC code: MMs01186327

Type: Neutral
Formula: C₁₇H₂₂F₂N₄O

SMILES:

Fc1cc(ccc1F)Cn1ccnc1CN(CC)C(=O)NC(C)C

InChI:

InChI=1/C17H22F2N4O/c1-4-22(17(24)21-12(2)3)11-16-20-7-8-23(16)10-13-5-6-14(18)15(19)9-13/h5-9,12H,4,10-11H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3583 kcal/mol

Physical Properties
Molecular Weight: 336.386 g/mol	logS: -2.93578	SlogP: 3.6823	Reactive groups: 0

Topological Properties
Globularity: 0.200855	Sterimol/B1: 2.47628	Sterimol/B2: 3.35024	Sterimol/B3: 6.16499
Sterimol/B4: 7.29742	Sterimol/L: 14.7701

Surface and Volume Properties
Accessible surface: 579.428	Positive charged surface: 367.885	Negative charged surface: 211.544	Volume: 322.625
Hydrophobic surface: 463.907	Hydrophilic surface: 115.521

Pharmacophoric Properties
Hydrogen bond donors: 1	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.