MMsINC Database Search


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MMsINC code: MMs01160429

Type: Neutral
Formula: C₂₃H₂₅FN₂O

SMILES:

Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCC(C)C)-c1cc(ccc1)C

InChI:

InChI=1/C23H25FN2O/c1-15(2)14-25-23(27)21-13-22(18-8-10-19(24)11-9-18)26(17(21)4)20-7-5-6-16(3)12-20/h5-13,15H,14H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9971 kcal/mol

Physical Properties
Molecular Weight: 364.464 g/mol	logS: -5.90032	SlogP: 5.28604	Reactive groups: 0

Topological Properties
Globularity: 0.053015	Sterimol/B1: 2.2084	Sterimol/B2: 2.25179	Sterimol/B3: 5.4101
Sterimol/B4: 9.64804	Sterimol/L: 17.1787

Surface and Volume Properties
Accessible surface: 651.735	Positive charged surface: 393.313	Negative charged surface: 258.422	Volume: 374.125
Hydrophobic surface: 572.501	Hydrophilic surface: 79.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.