MMsINC Database Search


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MMsINC code: MMs02087748

Type: Neutral
Formula: C₁₄H₁₈FN₃O₃

SMILES:

Fc1cc(NC(=O)CC(N2CCNCC2)C(O)=O)ccc1

InChI:

InChI=1/C14H18FN3O3/c15-10-2-1-3-11(8-10)17-13(19)9-12(14(20)21)18-6-4-16-5-7-18/h1-3,8,12,16H,4-7,9H2,(H,17,19)(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.88 kcal/mol

Physical Properties
Molecular Weight: 295.314 g/mol	logS: -1.57338	SlogP: 0.5127	Reactive groups: 0

Topological Properties
Globularity: 0.0891415	Sterimol/B1: 2.67526	Sterimol/B2: 3.34595	Sterimol/B3: 4.3168
Sterimol/B4: 7.12835	Sterimol/L: 13.8588

Surface and Volume Properties
Accessible surface: 510.745	Positive charged surface: 347.431	Negative charged surface: 163.314	Volume: 264.875
Hydrophobic surface: 367.886	Hydrophilic surface: 142.859

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.