MMsINC Database Search


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

MMsINC code: MMs01219703

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O1N=C(CC1CN(Cc1ccccc1)C(=O)NCC)c1cccnc1

InChI:

InChI=1/C19H22N4O2/c1-2-21-19(24)23(13-15-7-4-3-5-8-15)14-17-11-18(22-25-17)16-9-6-10-20-12-16/h3-10,12,17H,2,11,13-14H2,1H3,(H,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4151 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -2.69287	SlogP: 3.0727	Reactive groups: 0

Topological Properties
Globularity: 0.0734528	Sterimol/B1: 2.44784	Sterimol/B2: 2.76213	Sterimol/B3: 4.33167
Sterimol/B4: 10.3877	Sterimol/L: 17.7163

Surface and Volume Properties
Accessible surface: 620.317	Positive charged surface: 416.494	Negative charged surface: 203.823	Volume: 335
Hydrophobic surface: 513.144	Hydrophilic surface: 107.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.