MMsINC Database Search


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MMsINC code: MMs00962551

Type: Neutral
Formula: C₂₄H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)CN1C(c2c(cccc2)C1=O)C(=O)NCCc1ccccc1

InChI:

InChI=1/C24H21FN2O2/c25-19-12-10-18(11-13-19)16-27-22(20-8-4-5-9-21(20)24(27)29)23(28)26-15-14-17-6-2-1-3-7-17/h1-13,22H,14-16H2,(H,26,28)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2132 kcal/mol

Physical Properties
Molecular Weight: 388.442 g/mol	logS: -5.61224	SlogP: 4.24357	Reactive groups: 0

Topological Properties
Globularity: 0.0696477	Sterimol/B1: 3.35178	Sterimol/B2: 4.06965	Sterimol/B3: 4.6429
Sterimol/B4: 8.21576	Sterimol/L: 17.9486

Surface and Volume Properties
Accessible surface: 671.145	Positive charged surface: 363.909	Negative charged surface: 307.236	Volume: 375.875
Hydrophobic surface: 603.239	Hydrophilic surface: 67.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.