MMsINC Database Search


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MMsINC code: MMs00607485

Type: Neutral
Formula: C₂₁H₁₆N₂O

SMILES:

O(C)c1ccccc1-c1nc2c(nc1-c1ccccc1)cccc2

InChI:

InChI=1/C21H16N2O/c1-24-19-14-8-5-11-16(19)21-20(15-9-3-2-4-10-15)22-17-12-6-7-13-18(17)23-21/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.971 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -5.52482	SlogP: 4.9724	Reactive groups: 0

Topological Properties
Globularity: 0.114009	Sterimol/B1: 2.11449	Sterimol/B2: 2.19176	Sterimol/B3: 5.18989
Sterimol/B4: 10.4561	Sterimol/L: 13.5406

Surface and Volume Properties
Accessible surface: 556.266	Positive charged surface: 347.585	Negative charged surface: 204.714	Volume: 310.125
Hydrophobic surface: 519.19	Hydrophilic surface: 37.076

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.