MMsINC Database Search


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

MMsINC code: MMs01184488

Type: Neutral
Formula: C₁₉H₂₈N₄O

SMILES:

O=C(N(Cc1nccn1Cc1ccccc1C)CC(C)C)NCC

InChI:

InChI=1/C19H28N4O/c1-5-20-19(24)23(12-15(2)3)14-18-21-10-11-22(18)13-17-9-7-6-8-16(17)4/h6-11,15H,5,12-14H2,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.775 kcal/mol

Physical Properties
Molecular Weight: 328.46 g/mol	logS: -2.89607	SlogP: 3.96012	Reactive groups: 0

Topological Properties
Globularity: 0.10339	Sterimol/B1: 3.43981	Sterimol/B2: 4.02513	Sterimol/B3: 4.80261
Sterimol/B4: 6.84178	Sterimol/L: 16.3637

Surface and Volume Properties
Accessible surface: 599.062	Positive charged surface: 412.391	Negative charged surface: 186.671	Volume: 346.375
Hydrophobic surface: 478.188	Hydrophilic surface: 120.874

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.