MMsINC Database Search


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

MMsINC code: MMs03460518

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(N(CCN(C)C)C)c1c2nc3c(cccc3)c(N)c2ccc1

InChI:

InChI=1/C19H22N4O/c1-22(2)11-12-23(3)19(24)15-9-6-8-14-17(20)13-7-4-5-10-16(13)21-18(14)15/h4-10H,11-12H2,1-3H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.133 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -3.47901	SlogP: 2.6038	Reactive groups: 0

Topological Properties
Globularity: 0.0293017	Sterimol/B1: 2.91918	Sterimol/B2: 3.48811	Sterimol/B3: 5.91003
Sterimol/B4: 6.23419	Sterimol/L: 15.9105

Surface and Volume Properties
Accessible surface: 581.227	Positive charged surface: 423.664	Negative charged surface: 147.378	Volume: 323.375
Hydrophobic surface: 489.468	Hydrophilic surface: 91.759

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

MMs03460519
PUBCHEM-ZINC05957777