MMsINC Database Search


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MMsINC code: MMs01285836

Type: Tautomer
Formula: C₂₆H₂₂N₂

SMILES:

n1c2c(n(Cc3ccc(cc3)C)c1Cc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C26H22N2/c1-19-13-15-20(16-14-19)18-28-25-12-5-4-11-24(25)27-26(28)17-22-9-6-8-21-7-2-3-10-23(21)22/h2-16H,17-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8438 kcal/mol

Physical Properties
Molecular Weight: 362.476 g/mol	logS: -7.45304	SlogP: 6.40339	Reactive groups: 0

Topological Properties
Globularity: 0.132466	Sterimol/B1: 2.72576	Sterimol/B2: 3.15802	Sterimol/B3: 5.72
Sterimol/B4: 9.14582	Sterimol/L: 16.6416

Surface and Volume Properties
Accessible surface: 627.597	Positive charged surface: 350.152	Negative charged surface: 267.351	Volume: 374.5
Hydrophobic surface: 606.213	Hydrophilic surface: 21.384

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01285835
ENAMINE-ZINC02695667