MMsINC Database Search


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MMsINC code: MMs01286882

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3842 kcal/mol

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

Topological Properties
Globularity: 0.101239	Sterimol/B1: 2.30467	Sterimol/B2: 3.106	Sterimol/B3: 5.017
Sterimol/B4: 5.93003	Sterimol/L: 15.1527

Surface and Volume Properties
Accessible surface: 536.763	Positive charged surface: 342.2	Negative charged surface: 194.563	Volume: 267.625
Hydrophobic surface: 346.257	Hydrophilic surface: 190.506

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.