MMsINC Database Search


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MMsINC code: MMs00470735

Type: Neutral
Formula: C₁₈H₂₃FN₂O

SMILES:

Fc1ccc(cc1)CNC(=O)NC12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C18H23FN2O/c19-16-3-1-12(2-4-16)11-20-17(22)21-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,13-15H,5-11H2,(H2,20,21,22)/t13-,14+,15-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6069 kcal/mol

Physical Properties
Molecular Weight: 302.393 g/mol	logS: -4.49369	SlogP: 3.8601	Reactive groups: 1

Topological Properties
Globularity: 0.0825509	Sterimol/B1: 2.42705	Sterimol/B2: 3.75816	Sterimol/B3: 3.98928
Sterimol/B4: 4.82274	Sterimol/L: 16.5135

Surface and Volume Properties
Accessible surface: 533.956	Positive charged surface: 377.006	Negative charged surface: 156.949	Volume: 292.625
Hydrophobic surface: 478.651	Hydrophilic surface: 55.305

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

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Ions/Tautomers related molecules: no related molecules available.