MMsINC Database Search


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MMsINC code: MMs01208573

Type: Neutral
Formula: C₂₄H₂₇FN₂O

SMILES:

Fc1ccc(cc1)Cn1c(C(=O)NC(C)c2ccccc2)c(C)c(CC)c1C

InChI:

InChI=1/C24H27FN2O/c1-5-22-16(2)23(24(28)26-17(3)20-9-7-6-8-10-20)27(18(22)4)15-19-11-13-21(25)14-12-19/h6-14,17H,5,15H2,1-4H3,(H,26,28)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.474 kcal/mol

Physical Properties
Molecular Weight: 378.491 g/mol	logS: -5.3287	SlogP: 5.70761	Reactive groups: 0

Topological Properties
Globularity: 0.170673	Sterimol/B1: 3.87755	Sterimol/B2: 4.67312	Sterimol/B3: 4.81961
Sterimol/B4: 6.80916	Sterimol/L: 16.1826

Surface and Volume Properties
Accessible surface: 623.905	Positive charged surface: 356.437	Negative charged surface: 267.468	Volume: 384
Hydrophobic surface: 543.31	Hydrophilic surface: 80.595

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

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Ions/Tautomers related molecules: no related molecules available.