MMsINC Database Search


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

MMsINC code: MMs00291037

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(N\C(=C/c1ccc(cc1)C)\c1[nH]c2c(n1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C24H21N3O/c1-16-7-11-18(12-8-16)15-22(23-25-20-5-3-4-6-21(20)26-23)27-24(28)19-13-9-17(2)10-14-19/h3-15H,1-2H3,(H,25,26)(H,27,28)/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.375 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.83754	SlogP: 5.10784	Reactive groups: 0

Topological Properties
Globularity: 0.0345084	Sterimol/B1: 3.06229	Sterimol/B2: 3.06966	Sterimol/B3: 3.45826
Sterimol/B4: 10.7768	Sterimol/L: 16.2921

Surface and Volume Properties
Accessible surface: 658.141	Positive charged surface: 371.785	Negative charged surface: 286.356	Volume: 369.375
Hydrophobic surface: 599.562	Hydrophilic surface: 58.579

Pharmacophoric Properties
Hydrogen bond donors: 3	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.