MMsINC Database Search


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

MMsINC code: MMs01295246

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O(CC)c1ccc(cc1)\C=N\c1cc2nc(n(c2cc1)Cc1ccccc1)C

InChI:

InChI=1/C24H23N3O/c1-3-28-22-12-9-19(10-13-22)16-25-21-11-14-24-23(15-21)26-18(2)27(24)17-20-7-5-4-6-8-20/h4-16H,3,17H2,1-2H3/b25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9507 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -5.76111	SlogP: 5.80872	Reactive groups: 0

Topological Properties
Globularity: 0.0261184	Sterimol/B1: 3.10878	Sterimol/B2: 4.06822	Sterimol/B3: 5.04184
Sterimol/B4: 5.55024	Sterimol/L: 21.2623

Surface and Volume Properties
Accessible surface: 686.252	Positive charged surface: 422.861	Negative charged surface: 263.391	Volume: 381.125
Hydrophobic surface: 600.95	Hydrophilic surface: 85.302

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.