MMsINC Database Search


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

MMsINC code: MMs01178008

Type: Tautomer
Formula: C₁₇H₁₈N₂

SMILES:

n1(c2c(cc1CNCc1ccccc1)cccc2)C

InChI:

InChI=1/C17H18N2/c1-19-16(11-15-9-5-6-10-17(15)19)13-18-12-14-7-3-2-4-8-14/h2-11,18H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2814 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -3.23011	SlogP: 4.3601	Reactive groups: 0

Topological Properties
Globularity: 0.106217	Sterimol/B1: 1.99565	Sterimol/B2: 3.41854	Sterimol/B3: 4.2797
Sterimol/B4: 6.53088	Sterimol/L: 15.3934

Surface and Volume Properties
Accessible surface: 520.052	Positive charged surface: 331.82	Negative charged surface: 182.671	Volume: 269.5
Hydrophobic surface: 490.83	Hydrophilic surface: 29.222

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs01178007
COMGENEX-ZINC06675652