MMsINC Database Search


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

MMsINC code: MMs00123216

Type: Neutral
Formula: C₁₇H₂₀N₂

SMILES:

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

InChI:

InChI=1/C17H20N2/c1-14(16-7-5-4-6-8-16)18-13-15-9-11-17(12-10-15)19(2)3/h4-14H,1-3H3/b18-13+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8794 kcal/mol

Physical Properties
Molecular Weight: 252.361 g/mol	logS: -3.50828	SlogP: 4.0282	Reactive groups: 0

Topological Properties
Globularity: 0.0780495	Sterimol/B1: 2.06271	Sterimol/B2: 2.60004	Sterimol/B3: 5.58984
Sterimol/B4: 6.14969	Sterimol/L: 15.953

Surface and Volume Properties
Accessible surface: 541.359	Positive charged surface: 376.741	Negative charged surface: 164.618	Volume: 280.25
Hydrophobic surface: 506.566	Hydrophilic surface: 34.793

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.