MMsINC Database Search


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

MMsINC code: MMs03210986

Type: Neutral
Formula: C₁₇H₁₉N₃

SMILES:

n1c2cc(NCCCC)ccc2cc2c1cc(N)cc2

InChI:

InChI=1/C17H19N3/c1-2-3-8-19-15-7-5-13-9-12-4-6-14(18)10-16(12)20-17(13)11-15/h4-7,9-11,19H,2-3,8,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1487 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -4.38164	SlogP: 4.1822	Reactive groups: 0

Topological Properties
Globularity: 0.00703576	Sterimol/B1: 2.37569	Sterimol/B2: 2.37601	Sterimol/B3: 3.35357
Sterimol/B4: 5.10113	Sterimol/L: 18.9885

Surface and Volume Properties
Accessible surface: 538.009	Positive charged surface: 358.373	Negative charged surface: 168.244	Volume: 277.375
Hydrophobic surface: 406.834	Hydrophilic surface: 131.175

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules: no related molecules available.