MMsINC Database Search


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MMsINC code: MMs00975617

Type: Neutral
Formula: C₂₅H₂₀FN₃O

SMILES:

Fc1cc(-n2nc(c3c2c2cc(OCC)ccc2nc3)-c2ccc(cc2)C)ccc1

InChI:

InChI=1/C25H20FN3O/c1-3-30-20-11-12-23-21(14-20)25-22(15-27-23)24(17-9-7-16(2)8-10-17)28-29(25)19-6-4-5-18(26)13-19/h4-15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.064 kcal/mol

Physical Properties
Molecular Weight: 397.453 g/mol	logS: -7.51568	SlogP: 6.08692	Reactive groups: 0

Topological Properties
Globularity: 0.0260716	Sterimol/B1: 2.79155	Sterimol/B2: 3.57944	Sterimol/B3: 4.95534
Sterimol/B4: 7.55114	Sterimol/L: 19.4753

Surface and Volume Properties
Accessible surface: 669.644	Positive charged surface: 389.412	Negative charged surface: 271.299	Volume: 381.125
Hydrophobic surface: 604.595	Hydrophilic surface: 65.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.