MMsINC Database Search


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MMsINC code: MMs01194227

Type: Neutral
Formula: C₁₉H₂₇FN₄O

SMILES:

Fc1ccc(cc1)Cn1ccnc1CN(CC(C)C)C(=O)NC(C)C

InChI:

InChI=1/C19H27FN4O/c1-14(2)11-24(19(25)22-15(3)4)13-18-21-9-10-23(18)12-16-5-7-17(20)8-6-16/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)=33.494 kcal/mol

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

Topological Properties
Globularity: 0.210996	Sterimol/B1: 2.59365	Sterimol/B2: 4.82281	Sterimol/B3: 5.6892
Sterimol/B4: 8.82392	Sterimol/L: 14.6834

Surface and Volume Properties
Accessible surface: 616.246	Positive charged surface: 410.163	Negative charged surface: 206.083	Volume: 349.25
Hydrophobic surface: 491.037	Hydrophilic surface: 125.209

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.