MMsINC Database Search


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

MMsINC code: MMs03198726

Type: Neutral
Formula: C₁₄H₁₈N₂

SMILES:

n1c2c(cc(cc2C)C)c(N)c(C)c1CC

InChI:

InChI=1/C14H18N2/c1-5-12-10(4)13(15)11-7-8(2)6-9(3)14(11)16-12/h6-7H,5H2,1-4H3,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1583 kcal/mol

Physical Properties
Molecular Weight: 214.312 g/mol	logS: -3.00432	SlogP: 3.30463	Reactive groups: 0

Topological Properties
Globularity: 0.0493024	Sterimol/B1: 2.05396	Sterimol/B2: 3.70123	Sterimol/B3: 3.72077
Sterimol/B4: 6.19181	Sterimol/L: 12.7726

Surface and Volume Properties
Accessible surface: 443.083	Positive charged surface: 292.645	Negative charged surface: 145.26	Volume: 230.5
Hydrophobic surface: 369.703	Hydrophilic surface: 73.38

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:

Ions/Tautomers related molecules: no related molecules available.