MMsINC Database Search


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

MMsINC code: MMs02004479

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

O=C(C(=O)NCc1ccccc1)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2

InChI:

InChI=1/C23H23N3O3/c27-21(25-12-6-7-13-25)16-26-15-19(18-10-4-5-11-20(18)26)22(28)23(29)24-14-17-8-2-1-3-9-17/h1-5,8-11,15H,6-7,12-14,16H2,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5891 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -4.43313	SlogP: 3.2956	Reactive groups: 0

Topological Properties
Globularity: 0.0424615	Sterimol/B1: 3.51493	Sterimol/B2: 3.93787	Sterimol/B3: 4.23534
Sterimol/B4: 8.21268	Sterimol/L: 20.2584

Surface and Volume Properties
Accessible surface: 696.881	Positive charged surface: 434.197	Negative charged surface: 257.024	Volume: 379
Hydrophobic surface: 582.463	Hydrophilic surface: 114.418

Pharmacophoric Properties
Hydrogen bond donors: 1	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.