MMsINC Database Search


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

MMsINC code: MMs02305675

Type: Tautomer
Formula: C₁₇H₂₁N

SMILES:

N(C(Cc1ccccc1)c1ccccc1)CCC

InChI:

InChI=1/C17H21N/c1-2-13-18-17(16-11-7-4-8-12-16)14-15-9-5-3-6-10-15/h3-12,17-18H,2,13-14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.201 kcal/mol

Physical Properties
Molecular Weight: 239.362 g/mol	logS: -3.48373	SlogP: 4.06547	Reactive groups: 0

Topological Properties
Globularity: 0.172095	Sterimol/B1: 2.43281	Sterimol/B2: 2.76883	Sterimol/B3: 4.36627
Sterimol/B4: 8.43529	Sterimol/L: 14.2174

Surface and Volume Properties
Accessible surface: 511.717	Positive charged surface: 327.829	Negative charged surface: 183.888	Volume: 272.625
Hydrophobic surface: 488.09	Hydrophilic surface: 23.627

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:

MMs02305674
NCID-ZINC01669609