MMsINC Database Search


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

MMsINC code: MMs02029091

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C(NCCc1nc2n(c1)C=CC(=C2)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H19N3O/c1-15-10-12-24-14-17(23-20(24)13-15)9-11-22-21(25)19-8-4-6-16-5-2-3-7-18(16)19/h2-8,10,12-14H,9,11H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9942 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.95242	SlogP: 3.89637	Reactive groups: 0

Topological Properties
Globularity: 0.0227443	Sterimol/B1: 2.53937	Sterimol/B2: 3.45703	Sterimol/B3: 4.19576
Sterimol/B4: 6.42083	Sterimol/L: 19.7563

Surface and Volume Properties
Accessible surface: 610.884	Positive charged surface: 356.815	Negative charged surface: 244.189	Volume: 328.5
Hydrophobic surface: 546.385	Hydrophilic surface: 64.499

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.