MMsINC Database Search


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MMsINC code: MMs00833950

Type: Tautomer
Formula: C₁₉H₁₈N₂

SMILES:

n1c2c(CCC2)c(NCc2ccccc2)c2c1cccc2

InChI:

InChI=1/C19H18N2/c1-2-7-14(8-3-1)13-20-19-15-9-4-5-11-17(15)21-18-12-6-10-16(18)19/h1-5,7-9,11H,6,10,12-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.804 kcal/mol

Physical Properties
Molecular Weight: 274.367 g/mol	logS: -4.11137	SlogP: 4.60194	Reactive groups: 0

Topological Properties
Globularity: 0.034225	Sterimol/B1: 2.69727	Sterimol/B2: 3.01638	Sterimol/B3: 5.71996
Sterimol/B4: 6.20221	Sterimol/L: 14.0812

Surface and Volume Properties
Accessible surface: 519.322	Positive charged surface: 324.346	Negative charged surface: 191.066	Volume: 283.75
Hydrophobic surface: 480.727	Hydrophilic surface: 38.595

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00833949
CHEMDIV-ZINC00122788