MMsINC Database Search


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

MMsINC code: MMs02208872

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

n1c2c(cc(cc2)C)c(N(C)c2ccccc2)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.848 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -6.04529	SlogP: 5.46432	Reactive groups: 0

Topological Properties
Globularity: 0.254832	Sterimol/B1: 4.11818	Sterimol/B2: 4.97016	Sterimol/B3: 5.46161
Sterimol/B4: 7.22115	Sterimol/L: 12.6995

Surface and Volume Properties
Accessible surface: 541.264	Positive charged surface: 322.322	Negative charged surface: 214.634	Volume: 307.75
Hydrophobic surface: 516.784	Hydrophilic surface: 24.48

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.