MMsINC Database Search


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MMsINC code: MMs01783957

Type: Tautomer
Formula: C₁₉H₂₂N₂

SMILES:

[nH]1c2C3N(CC4C3CC(=CC4)C)CCc2c2c1cccc2

InChI:

InChI=1/C19H22N2/c1-12-6-7-13-11-21-9-8-15-14-4-2-3-5-17(14)20-18(15)19(21)16(13)10-12/h2-6,13,16,19-20H,7-11H2,1H3/t13-,16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5246 kcal/mol

Physical Properties
Molecular Weight: 278.399 g/mol	logS: -2.93342	SlogP: 4.14867	Reactive groups: 0

Topological Properties
Globularity: 0.0671443	Sterimol/B1: 2.11174	Sterimol/B2: 2.43561	Sterimol/B3: 4.04378
Sterimol/B4: 8.24462	Sterimol/L: 14.139

Surface and Volume Properties
Accessible surface: 507.338	Positive charged surface: 362.12	Negative charged surface: 139.547	Volume: 288
Hydrophobic surface: 475.432	Hydrophilic surface: 31.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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:

MMs01783956
IBS-ZINC02097379