MMsINC Database Search


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

MMsINC code: MMs02899099

Type: Neutral
Formula: C₁₄H₁₈N₄O₂

SMILES:

OC(=O)c1c2c(ncnc2NCCCN(C)C)ccc1

InChI:

InChI=1/C14H18N4O2/c1-18(2)8-4-7-15-13-12-10(14(19)20)5-3-6-11(12)16-9-17-13/h3,5-6,9H,4,7-8H2,1-2H3,(H,19,20)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5425 kcal/mol

Physical Properties
Molecular Weight: 274.324 g/mol	logS: -2.3112	SlogP: 1.6916	Reactive groups: 0

Topological Properties
Globularity: 0.0328577	Sterimol/B1: 2.67792	Sterimol/B2: 3.7158	Sterimol/B3: 4.7262
Sterimol/B4: 5.08838	Sterimol/L: 15.7995

Surface and Volume Properties
Accessible surface: 506.322	Positive charged surface: 382.182	Negative charged surface: 119.552	Volume: 264.25
Hydrophobic surface: 357.97	Hydrophilic surface: 148.352

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.