MMsINC Database Search


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

MMsINC code: MMs01808851

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(C)c1cc2c(nc(nc2N2CCc3c(C2)cccc3)-c2ccccc2)cc1OC

InChI:

InChI=1/C25H23N3O2/c1-29-22-14-20-21(15-23(22)30-2)26-24(18-9-4-3-5-10-18)27-25(20)28-13-12-17-8-6-7-11-19(17)16-28/h3-11,14-15H,12-13,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.275 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -7.11128	SlogP: 5.14307	Reactive groups: 0

Topological Properties
Globularity: 0.0889126	Sterimol/B1: 2.52497	Sterimol/B2: 3.96358	Sterimol/B3: 4.38531
Sterimol/B4: 12.3763	Sterimol/L: 15.9681

Surface and Volume Properties
Accessible surface: 674.344	Positive charged surface: 459.964	Negative charged surface: 206.849	Volume: 391.75
Hydrophobic surface: 627.858	Hydrophilic surface: 46.486

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.