MMsINC Database Search


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MMsINC code: MMs00378836

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O1c2cc(ccc2OC1)CNc1n2C=C(C=Cc2nc1-c1ccc(OC)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.515 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -4.90895	SlogP: 5.0535	Reactive groups: 0

Topological Properties
Globularity: 0.0755331	Sterimol/B1: 3.64758	Sterimol/B2: 3.91465	Sterimol/B3: 4.005
Sterimol/B4: 11.7253	Sterimol/L: 15.6272

Surface and Volume Properties
Accessible surface: 668.162	Positive charged surface: 430.713	Negative charged surface: 237.45	Volume: 369.875
Hydrophobic surface: 578.882	Hydrophilic surface: 89.28

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.