MMsINC Database Search


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

MMsINC code: MMs00235839

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O(C)c1cc2NC(=O)C(=Cc2cc1)CN(CCO)C(=O)Nc1ccccc1

InChI:

InChI=1/C20H21N3O4/c1-27-17-8-7-14-11-15(19(25)22-18(14)12-17)13-23(9-10-24)20(26)21-16-5-3-2-4-6-16/h2-8,11-12,24H,9-10,13H2,1H3,(H,21,26)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.128 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -3.80428	SlogP: 2.5571	Reactive groups: 0

Topological Properties
Globularity: 0.0781015	Sterimol/B1: 3.49847	Sterimol/B2: 4.22199	Sterimol/B3: 4.22814
Sterimol/B4: 7.50762	Sterimol/L: 16.586

Surface and Volume Properties
Accessible surface: 626.024	Positive charged surface: 433.26	Negative charged surface: 192.764	Volume: 346.25
Hydrophobic surface: 495.738	Hydrophilic surface: 130.286

Pharmacophoric Properties
Hydrogen bond donors: 3	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.