MMsINC Database Search


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MMsINC code: MMs00852108

Type: Neutral
Formula: C₂₀H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)CN1C(c2c(cccc2)C1=O)C(=O)NC(CC)C

InChI:

InChI=1/C20H21FN2O2/c1-3-13(2)22-19(24)18-16-6-4-5-7-17(16)20(25)23(18)12-14-8-10-15(21)11-9-14/h4-11,13,18H,3,12H2,1-2H3,(H,22,24)/t13-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6042 kcal/mol

Physical Properties
Molecular Weight: 340.398 g/mol	logS: -4.63906	SlogP: 3.7994	Reactive groups: 0

Topological Properties
Globularity: 0.129289	Sterimol/B1: 3.21266	Sterimol/B2: 4.44357	Sterimol/B3: 4.8243
Sterimol/B4: 7.53259	Sterimol/L: 14.8456

Surface and Volume Properties
Accessible surface: 583.926	Positive charged surface: 330.279	Negative charged surface: 253.647	Volume: 331.375
Hydrophobic surface: 478.646	Hydrophilic surface: 105.28

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.