MMsINC Database Search


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

MMsINC code: MMs00261589

Type: Neutral
Formula: C₂₄H₂₁N

SMILES:

n1c2c(c3c(CCCC3)c1-c1ccccc1C)c1c(cc2)cccc1

InChI:

InChI=1/C24H21N/c1-16-8-2-4-10-18(16)24-21-13-7-6-12-20(21)23-19-11-5-3-9-17(19)14-15-22(23)25-24/h2-5,8-11,14-15H,6-7,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.52 kcal/mol

Physical Properties
Molecular Weight: 323.439 g/mol	logS: -8.28319	SlogP: 6.24216	Reactive groups: 0

Topological Properties
Globularity: 0.0752908	Sterimol/B1: 2.37735	Sterimol/B2: 2.95432	Sterimol/B3: 4.99044
Sterimol/B4: 7.9734	Sterimol/L: 16.3369

Surface and Volume Properties
Accessible surface: 557.165	Positive charged surface: 328.366	Negative charged surface: 213.089	Volume: 334.875
Hydrophobic surface: 545.121	Hydrophilic surface: 12.044

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.