MMsINC Database Search


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

MMsINC code: MMs03048315

Type: Neutral
Formula: C₁₅H₂₁N

SMILES:

N1c2c(CC1C1CCCC1)cc(cc2)CC

InChI:

InChI=1/C15H21N/c1-2-11-7-8-14-13(9-11)10-15(16-14)12-5-3-4-6-12/h7-9,12,15-16H,2-6,10H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1389 kcal/mol

Physical Properties
Molecular Weight: 215.34 g/mol	logS: -4.0135	SlogP: 3.77574	Reactive groups: 0

Topological Properties
Globularity: 0.0494629	Sterimol/B1: 2.79979	Sterimol/B2: 3.03186	Sterimol/B3: 3.61977
Sterimol/B4: 5.09119	Sterimol/L: 14.907

Surface and Volume Properties
Accessible surface: 468.59	Positive charged surface: 348.713	Negative charged surface: 119.877	Volume: 241
Hydrophobic surface: 427.587	Hydrophilic surface: 41.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

Ions/Tautomers related molecules: no related molecules available.