MMsINC Database Search


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

MMsINC code: MMs03238664

Type: Neutral
Formula: C₂₃H₁₇N

SMILES:

n1c2c3c(ccc2cc2c4c(cccc4CC)ccc12)cccc3

InChI:

InChI=1/C23H17N/c1-2-15-7-5-8-17-12-13-21-20(22(15)17)14-18-11-10-16-6-3-4-9-19(16)23(18)24-21/h3-14H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.588 kcal/mol

Physical Properties
Molecular Weight: 307.396 g/mol	logS: -8.565	SlogP: 6.25677	Reactive groups: 0

Topological Properties
Globularity: 0.0414428	Sterimol/B1: 2.07283	Sterimol/B2: 2.50497	Sterimol/B3: 4.49888
Sterimol/B4: 7.60349	Sterimol/L: 16.3302

Surface and Volume Properties
Accessible surface: 542.005	Positive charged surface: 292.362	Negative charged surface: 223.491	Volume: 315.25
Hydrophobic surface: 501.475	Hydrophilic surface: 40.53

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.