MMsINC Database Search


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MMsINC code: MMs02094490

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

O(C)c1ccc(\N=C/2\c3c(N(C\2=O)c2ccccc2)cccc3)cc1

InChI:

InChI=1/C21H16N2O2/c1-25-17-13-11-15(12-14-17)22-20-18-9-5-6-10-19(18)23(21(20)24)16-7-3-2-4-8-16/h2-14H,1H3/b22-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.656 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.7276	SlogP: 4.4943	Reactive groups: 0

Topological Properties
Globularity: 0.0651216	Sterimol/B1: 2.92709	Sterimol/B2: 3.97091	Sterimol/B3: 4.74567
Sterimol/B4: 7.76845	Sterimol/L: 15.1402

Surface and Volume Properties
Accessible surface: 583.392	Positive charged surface: 353.843	Negative charged surface: 229.549	Volume: 317.25
Hydrophobic surface: 541.4	Hydrophilic surface: 41.992

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.