MMsINC Database Search


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MMsINC code: MMs02267610

Type: Neutral
Formula: C₂₀H₁₈N₂

SMILES:

[nH]1c2c(cccc2)c(\C=C\c2c3c([nH]c2C)cccc3)c1C

InChI:

InChI=1/C20H18N2/c1-13-15(17-7-3-5-9-19(17)21-13)11-12-16-14(2)22-20-10-6-4-8-18(16)20/h3-12,21-22H,1-2H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4366 kcal/mol

Physical Properties
Molecular Weight: 286.378 g/mol	logS: -4.83874	SlogP: 5.43644	Reactive groups: 0

Topological Properties
Globularity: 0.13715	Sterimol/B1: 2.29239	Sterimol/B2: 2.39658	Sterimol/B3: 5.80476
Sterimol/B4: 6.86406	Sterimol/L: 15.5792

Surface and Volume Properties
Accessible surface: 551.106	Positive charged surface: 305.219	Negative charged surface: 234.882	Volume: 296.75
Hydrophobic surface: 494.076	Hydrophilic surface: 57.03

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.