MMsINC Database Search


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

MMsINC code: MMs00381827

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)CN(CC=1NC(=O)c2c(N=1)cccc2)C(=O)CC

InChI:

InChI=1/C20H21N3O3/c1-3-19(24)23(12-14-8-10-15(26-2)11-9-14)13-18-21-17-7-5-4-6-16(17)20(25)22-18/h4-11H,3,12-13H2,1-2H3,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7984 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.28544	SlogP: 3.1738	Reactive groups: 0

Topological Properties
Globularity: 0.109319	Sterimol/B1: 2.08337	Sterimol/B2: 3.48235	Sterimol/B3: 5.30775
Sterimol/B4: 8.43895	Sterimol/L: 18.5111

Surface and Volume Properties
Accessible surface: 621.183	Positive charged surface: 408.139	Negative charged surface: 213.043	Volume: 340.75
Hydrophobic surface: 487.404	Hydrophilic surface: 133.779

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.