MMsINC Database Search


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MMsINC code: MMs02510192

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C)c1ccc(cc1)C(O\N=C/1\CCC\C\1=C/c1ccccc1)=O

InChI:

InChI=1/C20H19NO3/c1-23-18-12-10-16(11-13-18)20(22)24-21-19-9-5-8-17(19)14-15-6-3-2-4-7-15/h2-4,6-7,10-14H,5,8-9H2,1H3/b17-14+,21-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.73 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -4.66126	SlogP: 4.4755	Reactive groups: 0

Topological Properties
Globularity: 0.0222954	Sterimol/B1: 2.64678	Sterimol/B2: 3.21281	Sterimol/B3: 4.54126
Sterimol/B4: 7.61846	Sterimol/L: 14.9792

Surface and Volume Properties
Accessible surface: 583.307	Positive charged surface: 356.778	Negative charged surface: 226.529	Volume: 318
Hydrophobic surface: 510.968	Hydrophilic surface: 72.339

Pharmacophoric Properties
Hydrogen bond donors: 0	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.