MMsINC Database Search


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

MMsINC code: MMs03203343

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(NCCN(C)C)C=1c2nc(cn2C=CC=1)-c1ccccc1

InChI:

InChI=1/C18H20N4O/c1-21(2)12-10-19-18(23)15-9-6-11-22-13-16(20-17(15)22)14-7-4-3-5-8-14/h3-9,11,13H,10,12H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9286 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -3.09095	SlogP: 2.0956	Reactive groups: 0

Topological Properties
Globularity: 0.024615	Sterimol/B1: 2.43158	Sterimol/B2: 3.80956	Sterimol/B3: 4.79112
Sterimol/B4: 8.94616	Sterimol/L: 14.5886

Surface and Volume Properties
Accessible surface: 580.539	Positive charged surface: 385.909	Negative charged surface: 194.63	Volume: 309.75
Hydrophobic surface: 517.632	Hydrophilic surface: 62.907

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

MMs03203344
PUBCHEM-ZINC05115295