MMsINC Database Search


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

MMsINC code: MMs01177632

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(N(Cc1ccncc1)CCc1ccccc1)c1cc2c(nc1)cccc2

InChI:

InChI=1/C24H21N3O/c28-24(22-16-21-8-4-5-9-23(21)26-17-22)27(18-20-10-13-25-14-11-20)15-12-19-6-2-1-3-7-19/h1-11,13-14,16-17H,12,15,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.834 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -4.35269	SlogP: 4.78127	Reactive groups: 0

Topological Properties
Globularity: 0.0893613	Sterimol/B1: 2.43544	Sterimol/B2: 3.16788	Sterimol/B3: 4.42064
Sterimol/B4: 12.0712	Sterimol/L: 15.1936

Surface and Volume Properties
Accessible surface: 625.32	Positive charged surface: 383.57	Negative charged surface: 236.56	Volume: 368.375
Hydrophobic surface: 568.354	Hydrophilic surface: 56.966

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.