MMsINC Database Search


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

MMsINC code: MMs01182393

Type: Neutral
Formula: C₁₅H₁₉N₃

SMILES:

n1ccn(Cc2ccc(cc2)C)c1CNCC=C

InChI:

InChI=1/C15H19N3/c1-3-8-16-11-15-17-9-10-18(15)12-14-6-4-13(2)5-7-14/h3-7,9-10,16H,1,8,11-12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2174 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -2.19348	SlogP: 3.04822	Reactive groups: 0

Topological Properties
Globularity: 0.076841	Sterimol/B1: 2.2833	Sterimol/B2: 2.8139	Sterimol/B3: 4.1335
Sterimol/B4: 7.94493	Sterimol/L: 15.633

Surface and Volume Properties
Accessible surface: 516.098	Positive charged surface: 339.143	Negative charged surface: 176.955	Volume: 263.625
Hydrophobic surface: 393.877	Hydrophilic surface: 122.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01182394
COMGENEX-ZINC06687855