MMsINC Database Search


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

MMsINC code: MMs00849118

Type: Neutral
Formula: C₁₇H₂₇N₃

SMILES:

n1ccccc1CN1CCN(CC1)C1CC(CCC1)C

InChI:

InChI=1/C17H27N3/c1-15-5-4-7-17(13-15)20-11-9-19(10-12-20)14-16-6-2-3-8-18-16/h2-3,6,8,15,17H,4-5,7,9-14H2,1H3/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1491 kcal/mol

Physical Properties
Molecular Weight: 273.424 g/mol	logS: -2.1842	SlogP: 3.0443	Reactive groups: 0

Topological Properties
Globularity: 0.0733482	Sterimol/B1: 2.32046	Sterimol/B2: 2.46359	Sterimol/B3: 4.54588
Sterimol/B4: 6.3074	Sterimol/L: 15.7304

Surface and Volume Properties
Accessible surface: 538.059	Positive charged surface: 430.089	Negative charged surface: 107.97	Volume: 298.25
Hydrophobic surface: 505.66	Hydrophilic surface: 32.399

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00849120
CHEMDIV-ZINC00285037