MMsINC Database Search


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MMsINC code: MMs02066027

Type: Neutral
Formula: C₁₈H₁₇FN₂O₂

SMILES:

Fc1ccc(N2C3(Oc4c(cc(cc4)C)C(NC2=O)C3)C)cc1

InChI:

InChI=1/C18H17FN2O2/c1-11-3-8-16-14(9-11)15-10-18(2,23-16)21(17(22)20-15)13-6-4-12(19)5-7-13/h3-9,15H,10H2,1-2H3,(H,20,22)/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1879 kcal/mol

Physical Properties
Molecular Weight: 312.344 g/mol	logS: -4.792	SlogP: 3.99922	Reactive groups: 0

Topological Properties
Globularity: 0.140817	Sterimol/B1: 3.76656	Sterimol/B2: 3.91274	Sterimol/B3: 4.85045
Sterimol/B4: 5.52349	Sterimol/L: 14.7002

Surface and Volume Properties
Accessible surface: 511.573	Positive charged surface: 302.769	Negative charged surface: 208.804	Volume: 289
Hydrophobic surface: 432.137	Hydrophilic surface: 79.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.