MMsINC Database Search


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MMsINC code: MMs00975702

Type: Neutral
Formula: C₂₅H₂₀FN₃O

SMILES:

Fc1ccc(-n2nc(c3c2c2cc(ccc2nc3)CC)-c2cc(OC)ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.239 kcal/mol

Physical Properties
Molecular Weight: 397.453 g/mol	logS: -7.70369	SlogP: 5.95077	Reactive groups: 0

Topological Properties
Globularity: 0.0342421	Sterimol/B1: 2.38642	Sterimol/B2: 3.62987	Sterimol/B3: 5.23101
Sterimol/B4: 7.0835	Sterimol/L: 18.2926

Surface and Volume Properties
Accessible surface: 644.261	Positive charged surface: 382.662	Negative charged surface: 251.539	Volume: 380.5
Hydrophobic surface: 575.745	Hydrophilic surface: 68.516

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.