MMsINC Database Search


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MMsINC code: MMs00975610

Type: Neutral
Formula: C₂₅H₂₀FN₃O

SMILES:

Fc1ccc(-n2nc(c3c2c2cc(OCC)ccc2nc3)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C25H20FN3O/c1-3-30-20-12-13-23-21(14-20)25-22(15-27-23)24(17-6-4-16(2)5-7-17)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)=140.916 kcal/mol

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

Topological Properties
Globularity: 0.0256072	Sterimol/B1: 2.77519	Sterimol/B2: 3.55791	Sterimol/B3: 4.94746
Sterimol/B4: 7.36898	Sterimol/L: 19.4736

Surface and Volume Properties
Accessible surface: 666.546	Positive charged surface: 389.748	Negative charged surface: 267.241	Volume: 382.5
Hydrophobic surface: 601.553	Hydrophilic surface: 64.993

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.