MMsINC Database Search


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

MMsINC code: MMs03211169

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1c2cc(NCCC)ccc2cc2c1cc(N)cc2

InChI:

InChI=1/C16H17N3/c1-2-7-18-14-6-4-12-8-11-3-5-13(17)9-15(11)19-16(12)10-14/h3-6,8-10,18H,2,7,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.154 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -3.86642	SlogP: 3.7921	Reactive groups: 0

Topological Properties
Globularity: 0.00669146	Sterimol/B1: 2.37513	Sterimol/B2: 2.37518	Sterimol/B3: 3.85489
Sterimol/B4: 4.44852	Sterimol/L: 17.7667

Surface and Volume Properties
Accessible surface: 504.296	Positive charged surface: 325.119	Negative charged surface: 168.106	Volume: 260.125
Hydrophobic surface: 375.343	Hydrophilic surface: 128.953

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.