MMsINC Database Search


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MMsINC code: MMs02140902

Type: Neutral
Formula: C₂₀H₂₀FN₃O

SMILES:

Fc1cc(C)c(NC(=O)c2cnn(c2CCC)-c2ccccc2)cc1

InChI:

InChI=1/C20H20FN3O/c1-3-7-19-17(13-22-24(19)16-8-5-4-6-9-16)20(25)23-18-11-10-15(21)12-14(18)2/h4-6,8-13H,3,7H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2407 kcal/mol

Physical Properties
Molecular Weight: 337.398 g/mol	logS: -4.99461	SlogP: 4.52459	Reactive groups: 0

Topological Properties
Globularity: 0.0414004	Sterimol/B1: 2.08614	Sterimol/B2: 3.03474	Sterimol/B3: 3.7909
Sterimol/B4: 7.77137	Sterimol/L: 17.6078

Surface and Volume Properties
Accessible surface: 592.89	Positive charged surface: 350.119	Negative charged surface: 242.771	Volume: 330
Hydrophobic surface: 532.551	Hydrophilic surface: 60.339

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.