MMsINC Database Search


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

MMsINC code: MMs01764043

Type: Tautomer
Formula: C₂₃H₂₅N₃O₂

SMILES:

Oc1nc2c(cc1CN(C(=O)c1cccnc1)C1CCCCC1)cc(cc2)C

InChI:

InChI=1/C23H25N3O2/c1-16-9-10-21-18(12-16)13-19(22(27)25-21)15-26(20-7-3-2-4-8-20)23(28)17-6-5-11-24-14-17/h5-6,9-14,20H,2-4,7-8,15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=312.958 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -4.41769	SlogP: 4.88532	Reactive groups: 0

Topological Properties
Globularity: 0.0721001	Sterimol/B1: 3.53971	Sterimol/B2: 4.49292	Sterimol/B3: 4.95032
Sterimol/B4: 5.88467	Sterimol/L: 16.8937

Surface and Volume Properties
Accessible surface: 611.111	Positive charged surface: 391.488	Negative charged surface: 214.055	Volume: 365
Hydrophobic surface: 522.57	Hydrophilic surface: 88.541

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01764042
IBS-ZINC01249526