MMsINC Database Search


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

MMsINC code: MMs02209484

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

n1c2c(cc(cc2)C)c(Nc2cc(ccc2)C)c2c1cccc2

InChI:

InChI=1/C21H18N2/c1-14-6-5-7-16(12-14)22-21-17-8-3-4-9-19(17)23-20-11-10-15(2)13-18(20)21/h3-13H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.467 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -6.38826	SlogP: 5.74844	Reactive groups: 0

Topological Properties
Globularity: 0.12335	Sterimol/B1: 2.97545	Sterimol/B2: 4.95525	Sterimol/B3: 5.76522
Sterimol/B4: 7.52537	Sterimol/L: 13.8553

Surface and Volume Properties
Accessible surface: 560.31	Positive charged surface: 325.754	Negative charged surface: 228.456	Volume: 310.625
Hydrophobic surface: 518.841	Hydrophilic surface: 41.469

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.