MMsINC Database Search


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MMsINC code: MMs01517351

Type: Neutral
Formula: C₁₈H₁₇FN₂O₂

SMILES:

Fc1ccc(OCC(=O)N\N=C\C(=C\c2ccccc2)\C)cc1

InChI:

InChI=1/C18H17FN2O2/c1-14(11-15-5-3-2-4-6-15)12-20-21-18(22)13-23-17-9-7-16(19)8-10-17/h2-12H,13H2,1H3,(H,21,22)/b14-11-,20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.293 kcal/mol

Physical Properties
Molecular Weight: 312.344 g/mol	logS: -4.43272	SlogP: 3.41	Reactive groups: 0

Topological Properties
Globularity: 0.0135044	Sterimol/B1: 1.969	Sterimol/B2: 2.75015	Sterimol/B3: 2.89439
Sterimol/B4: 8.76673	Sterimol/L: 18.3234

Surface and Volume Properties
Accessible surface: 591.554	Positive charged surface: 330.205	Negative charged surface: 261.349	Volume: 299
Hydrophobic surface: 509.169	Hydrophilic surface: 82.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.