MMsINC Database Search


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

MMsINC code: MMs02083894

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1cc2N(CCCc2cc1)C(=O)C

InChI:

InChI=1/C20H22N2O4/c1-13(23)22-10-4-5-14-6-8-16(12-17(14)22)21-20(24)15-7-9-18(25-2)19(11-15)26-3/h6-9,11-12H,4-5,10H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.453 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.94473	SlogP: 3.25517	Reactive groups: 0

Topological Properties
Globularity: 0.0316298	Sterimol/B1: 2.14074	Sterimol/B2: 2.4173	Sterimol/B3: 4.26448
Sterimol/B4: 7.57025	Sterimol/L: 17.8163

Surface and Volume Properties
Accessible surface: 615.147	Positive charged surface: 443.881	Negative charged surface: 171.266	Volume: 338.375
Hydrophobic surface: 527.867	Hydrophilic surface: 87.28

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.