MMsINC Database Search


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

MMsINC code: MMs03153853

Type: Neutral
Formula: C₁₉H₂₁N₃

SMILES:

n1cc(n(C)c1NCc1ccc(cc1)CC)-c1ccccc1

InChI:

InChI=1/C19H21N3/c1-3-15-9-11-16(12-10-15)13-20-19-21-14-18(22(19)2)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0017 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -5.43353	SlogP: 4.88717	Reactive groups: 0

Topological Properties
Globularity: 0.0306025	Sterimol/B1: 3.63994	Sterimol/B2: 3.71879	Sterimol/B3: 4.14642
Sterimol/B4: 4.28459	Sterimol/L: 19.8484

Surface and Volume Properties
Accessible surface: 580.033	Positive charged surface: 391.498	Negative charged surface: 188.535	Volume: 310.625
Hydrophobic surface: 515.893	Hydrophilic surface: 64.14

Pharmacophoric Properties
Hydrogen bond donors: 1	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.