MMsINC Database Search


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

MMsINC code: MMs01184176

Type: Neutral
Formula: C₁₉H₂₆N₄O

SMILES:

O=C(N(Cc1nccn1Cc1ccc(cc1)C)CC=C)NCCC

InChI:

InChI=1/C19H26N4O/c1-4-10-21-19(24)23(12-5-2)15-18-20-11-13-22(18)14-17-8-6-16(3)7-9-17/h5-9,11,13H,2,4,10,12,14-15H2,1,3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6401 kcal/mol

Physical Properties
Molecular Weight: 326.444 g/mol	logS: -2.86332	SlogP: 3.88022	Reactive groups: 0

Topological Properties
Globularity: 0.0755155	Sterimol/B1: 3.40773	Sterimol/B2: 4.38815	Sterimol/B3: 5.88688
Sterimol/B4: 5.89188	Sterimol/L: 18.771

Surface and Volume Properties
Accessible surface: 620.52	Positive charged surface: 423.1	Negative charged surface: 197.42	Volume: 347.25
Hydrophobic surface: 485.109	Hydrophilic surface: 135.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.