MMsINC Database Search


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

MMsINC code: MMs02985843

Type: Neutral
Formula: C₂₂H₂₀N₂

SMILES:

n1c2c(c3c(cc2)cccc3)c(cc1-c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C22H20N2/c1-15-14-21(17-8-11-18(12-9-17)24(2)3)23-20-13-10-16-6-4-5-7-19(16)22(15)20/h4-14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.853 kcal/mol

Physical Properties
Molecular Weight: 312.416 g/mol	logS: -6.64781	SlogP: 5.42942	Reactive groups: 0

Topological Properties
Globularity: 0.0117381	Sterimol/B1: 2.08122	Sterimol/B2: 2.12747	Sterimol/B3: 3.28899
Sterimol/B4: 7.46319	Sterimol/L: 18.4657

Surface and Volume Properties
Accessible surface: 576.692	Positive charged surface: 364.188	Negative charged surface: 193.093	Volume: 325.125
Hydrophobic surface: 556.484	Hydrophilic surface: 20.208

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.