MMsINC Database Search


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

MMsINC code: MMs01307094

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

Oc1ccccc1C(Nc1nccc(c1)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C22H21N3O/c1-14-11-12-23-20(13-14)25-22(17-8-4-6-10-19(17)26)21-15(2)24-18-9-5-3-7-16(18)21/h3-13,22,24,26H,1-2H3,(H,23,25)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5361 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.48552	SlogP: 5.18234	Reactive groups: 0

Topological Properties
Globularity: 0.330714	Sterimol/B1: 4.32174	Sterimol/B2: 5.43168	Sterimol/B3: 5.80932
Sterimol/B4: 6.65134	Sterimol/L: 14.8096

Surface and Volume Properties
Accessible surface: 591.664	Positive charged surface: 359.955	Negative charged surface: 227.337	Volume: 346.125
Hydrophobic surface: 513.933	Hydrophilic surface: 77.731

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.