MMsINC Database Search


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

MMsINC code: MMs01159974

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)Cc1ccc(cc1)C(=O)NCc1ccncc1

InChI:

InChI=1/C23H21N3O3/c1-16-2-7-21-20(12-16)26(22(27)15-29-21)14-18-3-5-19(6-4-18)23(28)25-13-17-8-10-24-11-9-17/h2-12H,13-15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.05 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -4.57791	SlogP: 3.77842	Reactive groups: 0

Topological Properties
Globularity: 0.0942855	Sterimol/B1: 2.32205	Sterimol/B2: 2.5173	Sterimol/B3: 5.53391
Sterimol/B4: 9.2131	Sterimol/L: 16.5664

Surface and Volume Properties
Accessible surface: 663.57	Positive charged surface: 430.663	Negative charged surface: 232.907	Volume: 373.75
Hydrophobic surface: 549.999	Hydrophilic surface: 113.571

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:

Ions/Tautomers related molecules: no related molecules available.