MMsINC Database Search


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MMsINC code: MMs03230647

Type: Neutral
Formula: C₂₂H₁₆N₂

SMILES:

[nH]1c2c(cccc2)c(-c2c3c(nc4c2cccc4)cccc3)c1C

InChI:

InChI=1/C22H16N2/c1-14-21(15-8-2-5-11-18(15)23-14)22-16-9-3-6-12-19(16)24-20-13-7-4-10-17(20)22/h2-13,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8715 kcal/mol

Physical Properties
Molecular Weight: 308.384 g/mol	logS: -6.84977	SlogP: 5.84472	Reactive groups: 0

Topological Properties
Globularity: 0.316604	Sterimol/B1: 2.26877	Sterimol/B2: 6.02343	Sterimol/B3: 6.05149
Sterimol/B4: 7.97011	Sterimol/L: 12.8611

Surface and Volume Properties
Accessible surface: 538.977	Positive charged surface: 305.98	Negative charged surface: 229.751	Volume: 311.5
Hydrophobic surface: 489.653	Hydrophilic surface: 49.324

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.