MMsINC Database Search


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

MMsINC code: MMs00767142

Type: Neutral
Formula: C₂₃H₂₉N₃O₃

SMILES:

O1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NCC(C)C

InChI:

InChI=1/C23H29N3O3/c1-17(2)15-24-23(28)20-5-3-4-6-21(20)25-22(27)19-9-7-18(8-10-19)16-26-11-13-29-14-12-26/h3-10,17H,11-16H2,1-2H3,(H,24,28)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.858 kcal/mol

Physical Properties
Molecular Weight: 395.503 g/mol	logS: -4.39468	SlogP: 3.4233	Reactive groups: 0

Topological Properties
Globularity: 0.0479002	Sterimol/B1: 2.92928	Sterimol/B2: 4.00463	Sterimol/B3: 5.50928
Sterimol/B4: 8.91245	Sterimol/L: 19.8873

Surface and Volume Properties
Accessible surface: 711.61	Positive charged surface: 506.223	Negative charged surface: 205.387	Volume: 397
Hydrophobic surface: 591.359	Hydrophilic surface: 120.251

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00767143
CHEMBRIDGE-ZINC04272366