MMsINC Database Search


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MMsINC code: MMs00480488

Type: Neutral
Formula: C₂₁H₁₆N₂O

SMILES:

OC1Cn2c3c(c4c2cccc4)ccc2c4c(n(C1)c23)cccc4

InChI:

InChI=1/C21H16N2O/c24-13-11-22-18-7-3-1-5-14(18)16-9-10-17-15-6-2-4-8-19(15)23(12-13)21(17)20(16)22/h1-10,13,24H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6028 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -5.39236	SlogP: 4.8097	Reactive groups: 0

Topological Properties
Globularity: 0.0183152	Sterimol/B1: 2.78707	Sterimol/B2: 2.91552	Sterimol/B3: 3.90092
Sterimol/B4: 6.94546	Sterimol/L: 15.4294

Surface and Volume Properties
Accessible surface: 519.066	Positive charged surface: 274.454	Negative charged surface: 222.289	Volume: 300.625
Hydrophobic surface: 471.008	Hydrophilic surface: 48.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.