MMsINC Database Search


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MMsINC code: MMs01403726

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(CC(=O)Nc1ccc(cc1)CC)c1ccc(cc1OC)C#N

InChI:

InChI=1/C18H18N2O3/c1-3-13-4-7-15(8-5-13)20-18(21)12-23-16-9-6-14(11-19)10-17(16)22-2/h4-10H,3,12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.896 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.82214	SlogP: 3.14675	Reactive groups: 0

Topological Properties
Globularity: 0.0186162	Sterimol/B1: 2.38	Sterimol/B2: 3.85381	Sterimol/B3: 4.80003
Sterimol/B4: 5.09254	Sterimol/L: 20.3516

Surface and Volume Properties
Accessible surface: 601.545	Positive charged surface: 390.222	Negative charged surface: 211.323	Volume: 303.625
Hydrophobic surface: 438.191	Hydrophilic surface: 163.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.