MMsINC Database Search


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MMsINC code: MMs01062946

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(NC(C)c1ccccc1)c1cc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C23H19N3O/c1-16(17-9-3-2-4-10-17)25-23(27)19-15-22(21-13-7-8-14-24-21)26-20-12-6-5-11-18(19)20/h2-16H,1H3,(H,25,27)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1078 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -5.3205	SlogP: 4.8833	Reactive groups: 0

Topological Properties
Globularity: 0.0539936	Sterimol/B1: 2.04154	Sterimol/B2: 5.33992	Sterimol/B3: 5.45824
Sterimol/B4: 8.65045	Sterimol/L: 15.163

Surface and Volume Properties
Accessible surface: 650.011	Positive charged surface: 368.806	Negative charged surface: 274.718	Volume: 351.5
Hydrophobic surface: 569.4	Hydrophilic surface: 80.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.