MMsINC Database Search


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

MMsINC code: MMs01632672

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1cc(cc(c1)C)C)CC(C)C

InChI:

InChI=1/C21H23N3O2/c1-13(2)12-24-21(26)18-8-6-5-7-17(18)19(23-24)20(25)22-16-10-14(3)9-15(4)11-16/h5-11,13H,12H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.446 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.76048	SlogP: 3.75804	Reactive groups: 0

Topological Properties
Globularity: 0.0443829	Sterimol/B1: 2.45193	Sterimol/B2: 2.76252	Sterimol/B3: 3.983
Sterimol/B4: 9.66582	Sterimol/L: 14.9958

Surface and Volume Properties
Accessible surface: 624.707	Positive charged surface: 393.477	Negative charged surface: 231.23	Volume: 350.75
Hydrophobic surface: 523.115	Hydrophilic surface: 101.592

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.