MMsINC Database Search


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

MMsINC code: MMs01177702

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(N(Cc1ccccc1)Cc1cccnc1)c1nccc2c1cccc2

InChI:

InChI=1/C23H19N3O/c27-23(22-21-11-5-4-10-20(21)12-14-25-22)26(16-18-7-2-1-3-8-18)17-19-9-6-13-24-15-19/h1-15H,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.39 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -4.47534	SlogP: 5.0052	Reactive groups: 0

Topological Properties
Globularity: 0.155538	Sterimol/B1: 3.40088	Sterimol/B2: 4.49159	Sterimol/B3: 4.63891
Sterimol/B4: 7.07108	Sterimol/L: 15.3518

Surface and Volume Properties
Accessible surface: 576.008	Positive charged surface: 361.56	Negative charged surface: 208.96	Volume: 351.125
Hydrophobic surface: 516.017	Hydrophilic surface: 59.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.