MMsINC Database Search


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MMsINC code: MMs02354298

Type: Tautomer
Formula: C₁₆H₁₇N

SMILES:

N1Cc2c(CCc3c(C1)cccc3)cccc2

InChI:

InChI=1/C16H17N/c1-3-7-15-11-17-12-16-8-4-2-6-14(16)10-9-13(15)5-1/h1-8,17H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7236 kcal/mol

Physical Properties
Molecular Weight: 223.319 g/mol	logS: -3.73908	SlogP: 3.60774	Reactive groups: 0

Topological Properties
Globularity: 0.10466	Sterimol/B1: 3.13745	Sterimol/B2: 3.41548	Sterimol/B3: 3.69215
Sterimol/B4: 4.82014	Sterimol/L: 12.9104

Surface and Volume Properties
Accessible surface: 430.226	Positive charged surface: 274.617	Negative charged surface: 155.61	Volume: 238.75
Hydrophobic surface: 390.921	Hydrophilic surface: 39.305

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:

MMs02354297
NCID-ZINC01731406