MMsINC Database Search


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MMsINC code: MMs00877468

Type: Neutral
Formula: C₂₃H₁₉FN₄O₂

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)C=2C=CC=3N(C=2)C(=O)c2c(N=3)cccc2)cc1

InChI:

InChI=1/C23H19FN4O2/c24-17-6-8-18(9-7-17)26-11-13-27(14-12-26)22(29)16-5-10-21-25-20-4-2-1-3-19(20)23(30)28(21)15-16/h1-10,15H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.426 kcal/mol

Physical Properties
Molecular Weight: 402.429 g/mol	logS: -5.25443	SlogP: 3.114	Reactive groups: 0

Topological Properties
Globularity: 0.0700664	Sterimol/B1: 2.61304	Sterimol/B2: 4.28412	Sterimol/B3: 5.69714
Sterimol/B4: 6.26813	Sterimol/L: 19.6285

Surface and Volume Properties
Accessible surface: 650.898	Positive charged surface: 373.03	Negative charged surface: 277.869	Volume: 367.625
Hydrophobic surface: 549.82	Hydrophilic surface: 101.078

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.