MMsINC Database Search


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MMsINC code: MMs01581228

Type: Neutral
Formula: C₁₅H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)CCNC(=O)C(NC(=O)C)C(C)C

InChI:

InChI=1/C15H21FN2O2/c1-10(2)14(18-11(3)19)15(20)17-9-8-12-4-6-13(16)7-5-12/h4-7,10,14H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0913 kcal/mol

Physical Properties
Molecular Weight: 280.343 g/mol	logS: -2.79814	SlogP: 1.64507	Reactive groups: 0

Topological Properties
Globularity: 0.0656104	Sterimol/B1: 2.51435	Sterimol/B2: 2.74158	Sterimol/B3: 4.19867
Sterimol/B4: 5.95505	Sterimol/L: 17.1002

Surface and Volume Properties
Accessible surface: 539.224	Positive charged surface: 323.814	Negative charged surface: 215.41	Volume: 277
Hydrophobic surface: 431.316	Hydrophilic surface: 107.908

Pharmacophoric Properties
Hydrogen bond donors: 2	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.