MMsINC Database Search


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MMsINC code: MMs01874245

Type: Tautomer
Formula: C₁₉H₁₈N₂

SMILES:

[nH]1c2C3N(Cc4c3cccc4)C(Cc2c2c1cccc2)C

InChI:

InChI=1/C19H18N2/c1-12-10-16-15-8-4-5-9-17(15)20-18(16)19-14-7-3-2-6-13(14)11-21(12)19/h2-9,12,19-20H,10-11H2,1H3/t12-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.294 kcal/mol

Physical Properties
Molecular Weight: 274.367 g/mol	logS: -4.10053	SlogP: 4.37937	Reactive groups: 0

Topological Properties
Globularity: 0.0752871	Sterimol/B1: 2.05342	Sterimol/B2: 2.42147	Sterimol/B3: 4.43017
Sterimol/B4: 8.0985	Sterimol/L: 14.1269

Surface and Volume Properties
Accessible surface: 492.403	Positive charged surface: 299.683	Negative charged surface: 187.882	Volume: 279.375
Hydrophobic surface: 450.032	Hydrophilic surface: 42.371

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

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:

MMs01874244
IBS-ZINC04023048