MMsINC Database Search


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MMsINC code: MMs02802396

Type: Neutral
Formula: C₂₁H₂₇FN₂O₂

SMILES:

Fc1ccc(cc1)C1N(C2(CCCC2)C(=O)NC2CCCCC2)C(=O)C1

InChI:

InChI=1/C21H27FN2O2/c22-16-10-8-15(9-11-16)18-14-19(25)24(18)21(12-4-5-13-21)20(26)23-17-6-2-1-3-7-17/h8-11,17-18H,1-7,12-14H2,(H,23,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0825 kcal/mol

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

Topological Properties
Globularity: 0.148188	Sterimol/B1: 2.78633	Sterimol/B2: 3.13765	Sterimol/B3: 5.29314
Sterimol/B4: 8.47455	Sterimol/L: 15.4821

Surface and Volume Properties
Accessible surface: 594.302	Positive charged surface: 362.001	Negative charged surface: 195.455	Volume: 354
Hydrophobic surface: 536.094	Hydrophilic surface: 58.208

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.