MMsINC Database Search


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

MMsINC code: MMs02243640

Type: Tautomer
Formula: C₁₅H₁₅N

SMILES:

N1(CCc2c(C1)cccc2)C=C1C=CC=C1

InChI:

InChI=1/C15H15N/c1-2-6-13(5-1)11-16-10-9-14-7-3-4-8-15(14)12-16/h1-8,11H,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.936 kcal/mol

Physical Properties
Molecular Weight: 209.292 g/mol	logS: -2.88284	SlogP: 3.32097	Reactive groups: 0

Topological Properties
Globularity: 0.0812624	Sterimol/B1: 2.37667	Sterimol/B2: 3.5332	Sterimol/B3: 3.96337
Sterimol/B4: 5.75442	Sterimol/L: 13.3072

Surface and Volume Properties
Accessible surface: 436.457	Positive charged surface: 258.831	Negative charged surface: 172.959	Volume: 224.875
Hydrophobic surface: 427.123	Hydrophilic surface: 9.334

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02243639
NCID-ZINC01587976