MMsINC Database Search


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

MMsINC code: MMs01344589

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O=C(NCCN(C)C)c1cn(nc1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C19H21N5O/c1-23(2)12-11-21-19(25)17-14-24(16-8-4-3-5-9-16)22-18(17)15-7-6-10-20-13-15/h3-10,13-14H,11-12H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7076 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -2.71985	SlogP: 2.2257	Reactive groups: 0

Topological Properties
Globularity: 0.0268836	Sterimol/B1: 2.5144	Sterimol/B2: 3.7987	Sterimol/B3: 4.79442
Sterimol/B4: 9.98968	Sterimol/L: 16.9925

Surface and Volume Properties
Accessible surface: 626.336	Positive charged surface: 433.173	Negative charged surface: 193.163	Volume: 336
Hydrophobic surface: 549.543	Hydrophilic surface: 76.793

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01344590
ENAMINE-ZINC03274613