MMsINC Database Search


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

MMsINC code: MMs00597406

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(C)c1ccccc1NCc1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C22H21N3O/c1-26-21-14-8-6-12-19(21)23-15-22-24-18-11-5-7-13-20(18)25(22)16-17-9-3-2-4-10-17/h2-14,23H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2573 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.91305	SlogP: 5.2381	Reactive groups: 0

Topological Properties
Globularity: 0.159378	Sterimol/B1: 2.20255	Sterimol/B2: 4.89993	Sterimol/B3: 5.74467
Sterimol/B4: 6.34378	Sterimol/L: 15.6949

Surface and Volume Properties
Accessible surface: 584.296	Positive charged surface: 362.568	Negative charged surface: 221.728	Volume: 350.125
Hydrophobic surface: 534.899	Hydrophilic surface: 49.397

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.