MMsINC Database Search


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MMsINC code: MMs01030679

Type: Neutral
Formula: C₁₉H₂₁FN₄O₂

SMILES:

Fc1ccc(cc1)CNC(=O)CCc1nc2cccnc2n1CCOC

InChI:

InChI=1/C19H21FN4O2/c1-26-12-11-24-17(23-16-3-2-10-21-19(16)24)8-9-18(25)22-13-14-4-6-15(20)7-5-14/h2-7,10H,8-9,11-13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.721 kcal/mol

Physical Properties
Molecular Weight: 356.401 g/mol	logS: -3.80437	SlogP: 2.99857	Reactive groups: 0

Topological Properties
Globularity: 0.0628931	Sterimol/B1: 2.41967	Sterimol/B2: 3.81751	Sterimol/B3: 3.92559
Sterimol/B4: 10.1584	Sterimol/L: 18.0618

Surface and Volume Properties
Accessible surface: 651.904	Positive charged surface: 454.811	Negative charged surface: 197.093	Volume: 340.875
Hydrophobic surface: 559.785	Hydrophilic surface: 92.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.