MMsINC Database Search


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

MMsINC code: MMs03432370

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

n1ccn(c1)C(c1ccc(cc1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H18N2/c1-16-6-8-18(9-7-16)21(23-13-12-22-15-23)20-11-10-17-4-2-3-5-19(17)14-20/h2-15,21H,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3979 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -5.77071	SlogP: 5.07792	Reactive groups: 0

Topological Properties
Globularity: 0.12777	Sterimol/B1: 2.43118	Sterimol/B2: 3.80987	Sterimol/B3: 4.09773
Sterimol/B4: 9.61215	Sterimol/L: 14.844

Surface and Volume Properties
Accessible surface: 547.989	Positive charged surface: 326.515	Negative charged surface: 211.706	Volume: 308.625
Hydrophobic surface: 513.841	Hydrophilic surface: 34.148

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.