MMsINC Database Search


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

MMsINC code: MMs00805213

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O1CCN(CC1)c1ccc(NC(=O)Cn2cc(c3c2cccc3)C=O)cc1

InChI:

InChI=1/C21H21N3O3/c25-15-16-13-24(20-4-2-1-3-19(16)20)14-21(26)22-17-5-7-18(8-6-17)23-9-11-27-12-10-23/h1-8,13,15H,9-12,14H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.175 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -3.79022	SlogP: 3.1955	Reactive groups: 1

Topological Properties
Globularity: 0.0826833	Sterimol/B1: 2.26076	Sterimol/B2: 3.21455	Sterimol/B3: 6.1999
Sterimol/B4: 7.26586	Sterimol/L: 17.5805

Surface and Volume Properties
Accessible surface: 634.146	Positive charged surface: 417.574	Negative charged surface: 210.795	Volume: 347.875
Hydrophobic surface: 497.833	Hydrophilic surface: 136.313

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.