MMsINC Database Search


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

MMsINC code: MMs03793358

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(CC)c1ccc(cc1OC)-c1cc(nc(N)c1C#N)-c1ccc(cc1C)C

InChI:

InChI=1/C23H23N3O2/c1-5-28-21-9-7-16(11-22(21)27-4)18-12-20(26-23(25)19(18)13-24)17-8-6-14(2)10-15(17)3/h6-12H,5H2,1-4H3,(H2,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.642 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -6.70718	SlogP: 4.89362	Reactive groups: 0

Topological Properties
Globularity: 0.0514828	Sterimol/B1: 2.53756	Sterimol/B2: 2.75671	Sterimol/B3: 4.77136
Sterimol/B4: 8.55587	Sterimol/L: 18.3799

Surface and Volume Properties
Accessible surface: 666.058	Positive charged surface: 436.6	Negative charged surface: 220.073	Volume: 373.125
Hydrophobic surface: 511.904	Hydrophilic surface: 154.154

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: no related molecules available.