MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02843373

Type: Neutral
Formula: C₁₉H₂₂N₂

SMILES:

n1(c2c(c3c1cccc3)cccc2)CC1CCN(CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3174 kcal/mol

Physical Properties
Molecular Weight: 278.399 g/mol	logS: -3.94207	SlogP: 4.4027	Reactive groups: 0

Topological Properties
Globularity: 0.120794	Sterimol/B1: 2.30543	Sterimol/B2: 4.94515	Sterimol/B3: 5.57999
Sterimol/B4: 6.14009	Sterimol/L: 13.8582

Surface and Volume Properties
Accessible surface: 521.822	Positive charged surface: 361.315	Negative charged surface: 149.54	Volume: 296.25
Hydrophobic surface: 519.709	Hydrophilic surface: 2.1130000000001

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:

Ions/Tautomers related molecules

MMs02843374
PUBCHEM-ZINC02001075