MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00995587

Type: Neutral
Formula: C₂₄H₁₈FN₃O

SMILES:

Fc1ccc(N2C(c3c([nH]nc3-c3ccc(cc3)C)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C24H18FN3O/c1-15-7-9-16(10-8-15)21-20-22(27-26-21)24(29)28(19-13-11-18(25)12-14-19)23(20)17-5-3-2-4-6-17/h2-14,23H,1H3,(H,26,27)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.598 kcal/mol

Physical Properties
Molecular Weight: 383.426 g/mol	logS: -6.89222	SlogP: 5.36952	Reactive groups: 0

Topological Properties
Globularity: 0.0996006	Sterimol/B1: 2.75344	Sterimol/B2: 4.40589	Sterimol/B3: 5.61304
Sterimol/B4: 6.82421	Sterimol/L: 16.6154

Surface and Volume Properties
Accessible surface: 607.435	Positive charged surface: 324.541	Negative charged surface: 282.894	Volume: 359.625
Hydrophobic surface: 504.506	Hydrophilic surface: 102.929

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.