MMsINC Database Search


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MMsINC code: MMs00378827

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O1c2cc(ccc2OC1)CNc1n2c(nc1-c1ccc(OC)cc1)C=C(C=C2)C

InChI:

InChI=1/C23H21N3O3/c1-15-9-10-26-21(11-15)25-22(17-4-6-18(27-2)7-5-17)23(26)24-13-16-3-8-19-20(12-16)29-14-28-19/h3-12,24H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.46 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -5.2224	SlogP: 5.0535	Reactive groups: 0

Topological Properties
Globularity: 0.0720781	Sterimol/B1: 3.63992	Sterimol/B2: 3.9261	Sterimol/B3: 5.54219
Sterimol/B4: 9.46837	Sterimol/L: 16.0939

Surface and Volume Properties
Accessible surface: 665.74	Positive charged surface: 424.411	Negative charged surface: 241.329	Volume: 368.75
Hydrophobic surface: 581.186	Hydrophilic surface: 84.554

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.