MMsINC Database Search


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MMsINC code: MMs01886312

Type: Neutral
Formula: C₂₂H₁₆N₂

SMILES:

n1c2cc(C)c(cc2nc2c3c(c4c(c12)cccc4)cccc3)C

InChI:

InChI=1/C22H16N2/c1-13-11-19-20(12-14(13)2)24-22-18-10-6-4-8-16(18)15-7-3-5-9-17(15)21(22)23-19/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.809 kcal/mol

Physical Properties
Molecular Weight: 308.384 g/mol	logS: -7.20316	SlogP: 5.70624	Reactive groups: 0

Topological Properties
Globularity: 0.00539088	Sterimol/B1: 2.10456	Sterimol/B2: 2.50704	Sterimol/B3: 4.64842
Sterimol/B4: 7.50996	Sterimol/L: 14.3389

Surface and Volume Properties
Accessible surface: 539.846	Positive charged surface: 296.241	Negative charged surface: 223.015	Volume: 306.875
Hydrophobic surface: 497.153	Hydrophilic surface: 42.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.