MMsINC Database Search


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

MMsINC code: MMs01602496

Type: Tautomer
Formula: C₁₅H₁₅N

SMILES:

NC(C)c1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C15H15N/c1-10(16)11-6-7-15-13(8-11)9-12-4-2-3-5-14(12)15/h2-8,10H,9,16H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2847 kcal/mol

Physical Properties
Molecular Weight: 209.292 g/mol	logS: -4.27427	SlogP: 3.37297	Reactive groups: 0

Topological Properties
Globularity: 0.0398271	Sterimol/B1: 2.12617	Sterimol/B2: 3.60733	Sterimol/B3: 4.27844
Sterimol/B4: 4.32903	Sterimol/L: 14.1105

Surface and Volume Properties
Accessible surface: 438.051	Positive charged surface: 266.901	Negative charged surface: 159.133	Volume: 225
Hydrophobic surface: 364.491	Hydrophilic surface: 73.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01602495
ENAMINE-ZINC05257043