MMsINC Database Search


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MMsINC code: MMs01771855

Type: Neutral
Formula: C₂₀H₁₈N₂

SMILES:

[nH]1c2c(cccc2)c(/C(/C)=C\2/c3c(NC/2=C)cccc3)c1C

InChI:

InChI=1/C20H18N2/c1-12(19-13(2)21-17-10-6-4-8-15(17)19)20-14(3)22-18-11-7-5-9-16(18)20/h4-11,21-22H,2H2,1,3H3/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.355 kcal/mol

Physical Properties
Molecular Weight: 286.378 g/mol	logS: -5.08252	SlogP: 5.34622	Reactive groups: 1

Topological Properties
Globularity: 0.346821	Sterimol/B1: 2.20177	Sterimol/B2: 4.25877	Sterimol/B3: 6.59942
Sterimol/B4: 7.98384	Sterimol/L: 12.4719

Surface and Volume Properties
Accessible surface: 518.459	Positive charged surface: 315.175	Negative charged surface: 201.337	Volume: 297.625
Hydrophobic surface: 438.346	Hydrophilic surface: 80.113

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.