MMsINC Database Search


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MMsINC code: MMs03217826

Type: Neutral
Formula: C₁₉H₂₂N₂

SMILES:

N12C(CCc3c1cccc3)CN(CC2)Cc1ccccc1

InChI:

InChI=1/C19H22N2/c1-2-6-16(7-3-1)14-20-12-13-21-18(15-20)11-10-17-8-4-5-9-19(17)21/h1-9,18H,10-15H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.506 kcal/mol

Physical Properties
Molecular Weight: 278.399 g/mol	logS: -3.51256	SlogP: 3.58997	Reactive groups: 0

Topological Properties
Globularity: 0.0747068	Sterimol/B1: 3.13697	Sterimol/B2: 3.937	Sterimol/B3: 4.20766
Sterimol/B4: 5.8054	Sterimol/L: 15.5323

Surface and Volume Properties
Accessible surface: 528.795	Positive charged surface: 357.326	Negative charged surface: 171.469	Volume: 295.5
Hydrophobic surface: 515.047	Hydrophilic surface: 13.748

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs03217827
PUBCHEM-ZINC05162346