MMsINC Database Search


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

MMsINC code: MMs02236657

Type: Neutral
Formula: C₁₇H₁₇N

SMILES:

Nc1c2c(c3c(cccc3)c1CCC)cccc2

InChI:

InChI=1/C17H17N/c1-2-7-15-13-9-4-3-8-12(13)14-10-5-6-11-16(14)17(15)18/h3-6,8-11H,2,7,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7104 kcal/mol

Physical Properties
Molecular Weight: 235.33 g/mol	logS: -6.05243	SlogP: 4.52767	Reactive groups: 0

Topological Properties
Globularity: 0.0429968	Sterimol/B1: 2.44795	Sterimol/B2: 3.19514	Sterimol/B3: 3.93361
Sterimol/B4: 6.95365	Sterimol/L: 13.1821

Surface and Volume Properties
Accessible surface: 454.694	Positive charged surface: 256.089	Negative charged surface: 178.737	Volume: 249.75
Hydrophobic surface: 394.463	Hydrophilic surface: 60.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: no related molecules available.