MMsINC Database Search


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

MMsINC code: MMs01074279

Type: Neutral
Formula: C₁₇H₂₀N₂

SMILES:

N(=C\c1ccc(N(CC)CC)cc1)/c1ccccc1

InChI:

InChI=1/C17H20N2/c1-3-19(4-2)17-12-10-15(11-13-17)14-18-16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8137 kcal/mol

Physical Properties
Molecular Weight: 252.361 g/mol	logS: -3.89145	SlogP: 4.2834	Reactive groups: 0

Topological Properties
Globularity: 0.0488533	Sterimol/B1: 2.10891	Sterimol/B2: 2.47051	Sterimol/B3: 4.40222
Sterimol/B4: 6.18654	Sterimol/L: 16.3569

Surface and Volume Properties
Accessible surface: 526.778	Positive charged surface: 339.338	Negative charged surface: 187.441	Volume: 276
Hydrophobic surface: 452.645	Hydrophilic surface: 74.133

Pharmacophoric Properties
Hydrogen bond donors: 0	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.