MMsINC Database Search


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MMsINC code: MMs02802709

Type: Neutral
Formula: C₂₁H₂₇FN₂O₂

SMILES:

Fc1ccc(cc1)C1N(C2(CCCCC2)C(=O)NC2CCCC2)C(=O)C1

InChI:

InChI=1/C21H27FN2O2/c22-16-10-8-15(9-11-16)18-14-19(25)24(18)21(12-4-1-5-13-21)20(26)23-17-6-2-3-7-17/h8-11,17-18H,1-7,12-14H2,(H,23,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1972 kcal/mol

Physical Properties
Molecular Weight: 358.457 g/mol	logS: -4.35039	SlogP: 3.9563	Reactive groups: 0

Topological Properties
Globularity: 0.20961	Sterimol/B1: 4.15011	Sterimol/B2: 4.17352	Sterimol/B3: 4.5764
Sterimol/B4: 8.51756	Sterimol/L: 12.6898

Surface and Volume Properties
Accessible surface: 564.939	Positive charged surface: 339.315	Negative charged surface: 185.976	Volume: 348.125
Hydrophobic surface: 520.373	Hydrophilic surface: 44.566

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.