MMsINC Database Search


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

MMsINC code: MMs00632578

Type: Neutral
Formula: C₁₇H₁₈N₂

SMILES:

n1c2cc(C)c(cc2n(c1)Cc1ccc(cc1)C)C

InChI:

InChI=1/C17H18N2/c1-12-4-6-15(7-5-12)10-19-11-18-16-8-13(2)14(3)9-17(16)19/h4-9,11H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7457 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -4.88825	SlogP: 4.27626	Reactive groups: 0

Topological Properties
Globularity: 0.110442	Sterimol/B1: 2.42172	Sterimol/B2: 2.49325	Sterimol/B3: 4.95581
Sterimol/B4: 7.02564	Sterimol/L: 14.3887

Surface and Volume Properties
Accessible surface: 502.593	Positive charged surface: 310.186	Negative charged surface: 192.407	Volume: 268.125
Hydrophobic surface: 463.848	Hydrophilic surface: 38.745

Pharmacophoric Properties
Hydrogen bond donors: 0	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.