MMsINC Database Search


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MMsINC code: MMs00776499

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CC(O\N=C(/N)\c1ccccc1)=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H20N2O3/c1-13(2)14-8-10-16(11-9-14)22-12-17(21)23-20-18(19)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.457 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -5.50941	SlogP: 3.0525	Reactive groups: 0

Topological Properties
Globularity: 0.0149956	Sterimol/B1: 2.37407	Sterimol/B2: 3.43428	Sterimol/B3: 4.87387
Sterimol/B4: 5.13574	Sterimol/L: 20.3744

Surface and Volume Properties
Accessible surface: 606.877	Positive charged surface: 373.906	Negative charged surface: 232.971	Volume: 310.125
Hydrophobic surface: 451.25	Hydrophilic surface: 155.627

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.