MMsINC Database Search


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

MMsINC code: MMs02241917

Type: Tautomer
Formula: C₁₃H₂₀N₂

SMILES:

N(CC1CCN(CC1)C)c1ccccc1

InChI:

InChI=1/C13H20N2/c1-15-9-7-12(8-10-15)11-14-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4065 kcal/mol

Physical Properties
Molecular Weight: 204.317 g/mol	logS: -1.70794	SlogP: 2.4403	Reactive groups: 0

Topological Properties
Globularity: 0.0408077	Sterimol/B1: 2.72234	Sterimol/B2: 3.342	Sterimol/B3: 3.36361
Sterimol/B4: 4.1077	Sterimol/L: 15.2421

Surface and Volume Properties
Accessible surface: 454.771	Positive charged surface: 351.861	Negative charged surface: 102.91	Volume: 228.125
Hydrophobic surface: 440.827	Hydrophilic surface: 13.944

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

search links for this molecule:

Parent related molecule:

MMs02241916
NCID-ZINC01585571