MMsINC Database Search


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

MMsINC code: MMs00680111

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(CC(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)c1c(cccc1C)C

InChI:

InChI=1/C23H21N3O2/c1-15-7-5-8-16(2)22(15)28-14-21(27)24-18-10-6-9-17(13-18)23-25-19-11-3-4-12-20(19)26-23/h3-13H,14H2,1-2H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.376 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -6.85799	SlogP: 4.86424	Reactive groups: 0

Topological Properties
Globularity: 0.0492644	Sterimol/B1: 2.33763	Sterimol/B2: 5.61018	Sterimol/B3: 6.16824
Sterimol/B4: 6.84006	Sterimol/L: 19.14

Surface and Volume Properties
Accessible surface: 668.645	Positive charged surface: 392.093	Negative charged surface: 276.551	Volume: 366.25
Hydrophobic surface: 588.872	Hydrophilic surface: 79.773

Pharmacophoric Properties
Hydrogen bond donors: 3	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.