MMsINC Database Search


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

MMsINC code: MMs00595196

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NCCc1nc2c(n1CC)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C19H21N3O/c1-3-22-17-10-5-4-9-16(17)21-18(22)11-12-20-19(23)15-8-6-7-14(2)13-15/h4-10,13H,3,11-12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9851 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.30704	SlogP: 3.60349	Reactive groups: 0

Topological Properties
Globularity: 0.0644917	Sterimol/B1: 2.50575	Sterimol/B2: 3.67397	Sterimol/B3: 4.55571
Sterimol/B4: 7.15361	Sterimol/L: 18.7159

Surface and Volume Properties
Accessible surface: 591.806	Positive charged surface: 360.358	Negative charged surface: 231.448	Volume: 315
Hydrophobic surface: 501.818	Hydrophilic surface: 89.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.