MMsINC Database Search


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MMsINC code: MMs00196431

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1O)C1N(C(=O)C(Nc2ccccc2)=C1)c1ccccc1

InChI:

InChI=1/C23H20N2O3/c1-28-22-14-16(12-13-21(22)26)20-15-19(24-17-8-4-2-5-9-17)23(27)25(20)18-10-6-3-7-11-18/h2-15,20,24,26H,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.232 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -5.24832	SlogP: 4.5802	Reactive groups: 0

Topological Properties
Globularity: 0.128898	Sterimol/B1: 1.969	Sterimol/B2: 2.18999	Sterimol/B3: 6.71055
Sterimol/B4: 9.29258	Sterimol/L: 16.2064

Surface and Volume Properties
Accessible surface: 637.602	Positive charged surface: 400.018	Negative charged surface: 237.583	Volume: 361
Hydrophobic surface: 531.487	Hydrophilic surface: 106.115

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.