MMsINC Database Search


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

MMsINC code: MMs01261236

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O=C1c2ccc(nc2N(C=C1C(=O)Nc1cc2c(cc1)cccc2)CC)C

InChI:

InChI=1/C22H19N3O2/c1-3-25-13-19(20(26)18-11-8-14(2)23-21(18)25)22(27)24-17-10-9-15-6-4-5-7-16(15)12-17/h4-13H,3H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9629 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.61623	SlogP: 4.08842	Reactive groups: 1

Topological Properties
Globularity: 0.0322724	Sterimol/B1: 2.00581	Sterimol/B2: 2.34997	Sterimol/B3: 4.77789
Sterimol/B4: 7.66763	Sterimol/L: 19.3674

Surface and Volume Properties
Accessible surface: 625.105	Positive charged surface: 371.518	Negative charged surface: 242.802	Volume: 345.75
Hydrophobic surface: 521.487	Hydrophilic surface: 103.618

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.