MMsINC Database Search


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

MMsINC code: MMs01157254

Type: Neutral
Formula: C₂₄H₂₃N₃O₃

SMILES:

o1cccc1C(Oc1ccccc1-c1nc2n(C=CC=C2)c1NC1CCCCC1)=O

InChI:

InChI=1/C24H23N3O3/c28-24(20-13-8-16-29-20)30-19-12-5-4-11-18(19)22-23(25-17-9-2-1-3-10-17)27-15-7-6-14-21(27)26-22/h4-8,11-17,25H,1-3,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=215.672 kcal/mol

Physical Properties
Molecular Weight: 401.466 g/mol	logS: -6.45539	SlogP: 5.6044	Reactive groups: 0

Topological Properties
Globularity: 0.0582116	Sterimol/B1: 2.75301	Sterimol/B2: 2.86471	Sterimol/B3: 4.21463
Sterimol/B4: 10.7519	Sterimol/L: 16.6673

Surface and Volume Properties
Accessible surface: 646.969	Positive charged surface: 376.92	Negative charged surface: 270.048	Volume: 381.625
Hydrophobic surface: 599.666	Hydrophilic surface: 47.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.