MMsINC Database Search


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MMsINC code: MMs03106662

Type: Neutral
Formula: C₂₂H₂₀FN₅O₂

SMILES:

Fc1ccc(cc1)CN1c2nc(ncc2N=C(c2ccc(OC)cc2)C1=O)N(C)C

InChI:

InChI=1/C22H20FN5O2/c1-27(2)22-24-12-18-20(26-22)28(13-14-4-8-16(23)9-5-14)21(29)19(25-18)15-6-10-17(30-3)11-7-15/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7539 kcal/mol

Physical Properties
Molecular Weight: 405.433 g/mol	logS: -5.70989	SlogP: 3.6243	Reactive groups: 0

Topological Properties
Globularity: 0.0722625	Sterimol/B1: 2.34433	Sterimol/B2: 3.62115	Sterimol/B3: 4.25032
Sterimol/B4: 10.1302	Sterimol/L: 18.0097

Surface and Volume Properties
Accessible surface: 649.812	Positive charged surface: 464.275	Negative charged surface: 185.537	Volume: 377.25
Hydrophobic surface: 582.646	Hydrophilic surface: 67.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.