MMsINC Database Search


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MMsINC code: MMs00699376

Type: Tautomer
Formula: C₁₅H₁₆N₂

SMILES:

n1(c2c(c3c1cccc3)cccc2)CN(C)C

InChI:

InChI=1/C15H16N2/c1-16(2)11-17-14-9-5-3-7-12(14)13-8-4-6-10-15(13)17/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0226 kcal/mol

Physical Properties
Molecular Weight: 224.307 g/mol	logS: -3.01886	SlogP: 3.58	Reactive groups: 0

Topological Properties
Globularity: 0.08105	Sterimol/B1: 3.07735	Sterimol/B2: 3.38382	Sterimol/B3: 4.47483
Sterimol/B4: 7.19478	Sterimol/L: 11.3116

Surface and Volume Properties
Accessible surface: 441.088	Positive charged surface: 291.005	Negative charged surface: 139.057	Volume: 238.25
Hydrophobic surface: 432.905	Hydrophilic surface: 8.183

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00699375
CHEMBRIDGE-ZINC01871406