MMsINC Database Search


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MMsINC code: MMs00088498

Type: Tautomer
Formula: C₁₇H₁₆N₂

SMILES:

[nH]1c2c(CCNC2c2ccccc2)c2c1cccc2

InChI:

InChI=1/C17H16N2/c1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17/h1-9,16,18-19H,10-11H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7432 kcal/mol

Physical Properties
Molecular Weight: 248.329 g/mol	logS: -3.51997	SlogP: 3.49847	Reactive groups: 0

Topological Properties
Globularity: 0.127	Sterimol/B1: 3.38194	Sterimol/B2: 3.45423	Sterimol/B3: 4.39626
Sterimol/B4: 6.98214	Sterimol/L: 13.5328

Surface and Volume Properties
Accessible surface: 477.622	Positive charged surface: 293.642	Negative charged surface: 178.439	Volume: 256
Hydrophobic surface: 445.265	Hydrophilic surface: 32.357

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00088497
ASINEX-ZINC00190063