MMsINC Database Search


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MMsINC code: MMs01286881

Type: Neutral
Formula: C₁₄H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)C(NC(=O)N)CC(C)C

InChI:

InChI=1/C14H20FN3O2/c1-9(2)7-12(18-14(16)20)13(19)17-8-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,17,19)(H3,16,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9038 kcal/mol

Physical Properties
Molecular Weight: 281.331 g/mol	logS: -3.50519	SlogP: 1.7913	Reactive groups: 0

Topological Properties
Globularity: 0.122463	Sterimol/B1: 1.97708	Sterimol/B2: 3.41635	Sterimol/B3: 5.12244
Sterimol/B4: 5.90749	Sterimol/L: 15.2501

Surface and Volume Properties
Accessible surface: 532.855	Positive charged surface: 331.067	Negative charged surface: 201.788	Volume: 271.25
Hydrophobic surface: 336.76	Hydrophilic surface: 196.095

Pharmacophoric Properties
Hydrogen bond donors: 3	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.