MMsINC Database Search


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

MMsINC code: MMs01035849

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

O=C1N2C(=Nc3c1cc(NC(=O)C(=O)NC1CC1)cc3)CCCCC2

InChI:

InChI=1/C18H20N4O3/c23-16(19-11-5-6-11)17(24)20-12-7-8-14-13(10-12)18(25)22-9-3-1-2-4-15(22)21-14/h7-8,10-11H,1-6,9H2,(H,19,23)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2993 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -3.64857	SlogP: 1.9635	Reactive groups: 0

Topological Properties
Globularity: 0.0372047	Sterimol/B1: 2.14197	Sterimol/B2: 3.08045	Sterimol/B3: 4.68524
Sterimol/B4: 5.54652	Sterimol/L: 19.3748

Surface and Volume Properties
Accessible surface: 596.422	Positive charged surface: 395.845	Negative charged surface: 200.577	Volume: 318.375
Hydrophobic surface: 406.264	Hydrophilic surface: 190.158

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.