MMsINC Database Search


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MMsINC code: MMs02011843

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(CCOc1ccc(cc1)/C(=N/O)/C(C)C)c1ccc(cc1)C#N

InChI:

InChI=1/C19H20N2O3/c1-14(2)19(21-22)16-5-9-18(10-6-16)24-12-11-23-17-7-3-15(13-20)4-8-17/h3-10,14,22H,11-12H2,1-2H3/b21-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.819 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.16194	SlogP: 3.85038	Reactive groups: 0

Topological Properties
Globularity: 0.0255872	Sterimol/B1: 3.12877	Sterimol/B2: 3.53759	Sterimol/B3: 3.63612
Sterimol/B4: 5.44191	Sterimol/L: 20.9786

Surface and Volume Properties
Accessible surface: 625.803	Positive charged surface: 390.621	Negative charged surface: 235.182	Volume: 325
Hydrophobic surface: 437.77	Hydrophilic surface: 188.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.