MMsINC Database Search


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

MMsINC code: MMs00435248

Type: Neutral
Formula: C₁₅H₂₂N₂

SMILES:

N1(CC2(CC1)CCN(C2)C)Cc1ccccc1

InChI:

InChI=1/C15H22N2/c1-16-9-7-15(12-16)8-10-17(13-15)11-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6631 kcal/mol

Physical Properties
Molecular Weight: 230.355 g/mol	logS: -1.80633	SlogP: 2.4806	Reactive groups: 0

Topological Properties
Globularity: 0.0937497	Sterimol/B1: 2.57746	Sterimol/B2: 2.85036	Sterimol/B3: 4.33931
Sterimol/B4: 5.28178	Sterimol/L: 15.0973

Surface and Volume Properties
Accessible surface: 479.997	Positive charged surface: 377.243	Negative charged surface: 102.754	Volume: 255.75
Hydrophobic surface: 468.102	Hydrophilic surface: 11.895

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00435249
ASINEX-ZINC05008136