MMsINC Database Search


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

MMsINC code: MMs02611699

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

OC1CCN(CC1)C1=Nc2c(-n3c1cnc3C)cccc2

InChI:

InChI=1/C16H18N4O/c1-11-17-10-15-16(19-8-6-12(21)7-9-19)18-13-4-2-3-5-14(13)20(11)15/h2-5,10,12,21H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7997 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -2.51529	SlogP: 2.02912	Reactive groups: 0

Topological Properties
Globularity: 0.044931	Sterimol/B1: 2.5232	Sterimol/B2: 2.9753	Sterimol/B3: 3.82907
Sterimol/B4: 7.85395	Sterimol/L: 14.461

Surface and Volume Properties
Accessible surface: 497.158	Positive charged surface: 341.555	Negative charged surface: 155.603	Volume: 273.375
Hydrophobic surface: 398.086	Hydrophilic surface: 99.072

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