MMsINC Database Search


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

MMsINC code: MMs01202738

Type: Tautomer
Formula: C₂₂H₂₉N₃O₃

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)N(CC1CCCCC1)Cc1ccoc1

InChI:

InChI=1/C22H29N3O3/c26-22(20-6-7-21(23-14-20)24-9-12-27-13-10-24)25(16-19-8-11-28-17-19)15-18-4-2-1-3-5-18/h6-8,11,14,17-18H,1-5,9-10,12-13,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.352 kcal/mol

Physical Properties
Molecular Weight: 383.492 g/mol	logS: -4.23795	SlogP: 4.0003	Reactive groups: 0

Topological Properties
Globularity: 0.0915204	Sterimol/B1: 2.81452	Sterimol/B2: 4.0152	Sterimol/B3: 5.1895
Sterimol/B4: 8.92756	Sterimol/L: 15.2864

Surface and Volume Properties
Accessible surface: 644.772	Positive charged surface: 458.003	Negative charged surface: 186.769	Volume: 378.125
Hydrophobic surface: 572.182	Hydrophilic surface: 72.59

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs01202737
COMGENEX-ZINC06769311