MMsINC Database Search


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MMsINC code: MMs00786249

Type: Neutral
Formula: C₁₉H₂₅FN₂O

SMILES:

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

InChI:

InChI=1/C19H25FN2O/c20-17-3-1-13(2-4-17)5-6-21-18(23)22-19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16H,5-12H2,(H2,21,22,23)/t14-,15+,16-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5783 kcal/mol

Physical Properties
Molecular Weight: 316.42 g/mol	logS: -4.55516	SlogP: 3.63617	Reactive groups: 1

Topological Properties
Globularity: 0.0776084	Sterimol/B1: 2.43597	Sterimol/B2: 3.5899	Sterimol/B3: 4.25272
Sterimol/B4: 4.82447	Sterimol/L: 17.3598

Surface and Volume Properties
Accessible surface: 565.055	Positive charged surface: 400.679	Negative charged surface: 164.376	Volume: 310.625
Hydrophobic surface: 513.459	Hydrophilic surface: 51.596

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.