MMsINC Database Search


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MMsINC code: MMs01238457

Type: Tautomer
Formula: C₂₁H₁₈N₂

SMILES:

n1c2c(n(Cc3ccccc3)c1-c1cc(ccc1)C)cccc2

InChI:

InChI=1/C21H18N2/c1-16-8-7-11-18(14-16)21-22-19-12-5-6-13-20(19)23(21)15-17-9-3-2-4-10-17/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9199 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -6.62607	SlogP: 5.32642	Reactive groups: 0

Topological Properties
Globularity: 0.175905	Sterimol/B1: 2.13518	Sterimol/B2: 3.53976	Sterimol/B3: 5.70995
Sterimol/B4: 7.94767	Sterimol/L: 14.1132

Surface and Volume Properties
Accessible surface: 546.065	Positive charged surface: 309.05	Negative charged surface: 237.015	Volume: 309.75
Hydrophobic surface: 514.881	Hydrophilic surface: 31.184

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: 1

search links for this molecule:

Parent related molecule:

MMs01238456
ENAMINE-ZINC01128734