MMsINC Database Search


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

MMsINC code: MMs02427867

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

n1c2c(cccc2)c(Nc2cc(C)c(cc2)C)c2c1cccc2

InChI:

InChI=1/C21H18N2/c1-14-11-12-16(13-15(14)2)22-21-17-7-3-5-9-19(17)23-20-10-6-4-8-18(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)=108.001 kcal/mol

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

Topological Properties
Globularity: 0.137168	Sterimol/B1: 2.40567	Sterimol/B2: 5.52374	Sterimol/B3: 5.87734
Sterimol/B4: 6.24167	Sterimol/L: 13.5003

Surface and Volume Properties
Accessible surface: 540.52	Positive charged surface: 315.674	Negative charged surface: 219.861	Volume: 305.875
Hydrophobic surface: 500.901	Hydrophilic surface: 39.619

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.