MMsINC Database Search


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MMsINC code: MMs01186281

Type: Neutral
Formula: C₁₉H₂₇FN₄O

SMILES:

Fc1cc(ccc1)Cn1ccnc1CN(CC(C)C)C(=O)NC(C)C

InChI:

InChI=1/C19H27FN4O/c1-14(2)11-24(19(25)22-15(3)4)13-18-21-8-9-23(18)12-16-6-5-7-17(20)10-16/h5-10,14-15H,11-13H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7348 kcal/mol

Physical Properties
Molecular Weight: 346.45 g/mol	logS: -3.04434	SlogP: 4.1793	Reactive groups: 0

Topological Properties
Globularity: 0.213979	Sterimol/B1: 3.49998	Sterimol/B2: 4.5295	Sterimol/B3: 6.52671
Sterimol/B4: 6.60797	Sterimol/L: 14.6533

Surface and Volume Properties
Accessible surface: 614.493	Positive charged surface: 412.68	Negative charged surface: 201.814	Volume: 352.375
Hydrophobic surface: 493.207	Hydrophilic surface: 121.286

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.