MMsINC Database Search


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

MMsINC code: MMs01436425

Type: Neutral
Formula: C₂₀H₁₈N₄O₅

SMILES:

O(C(=O)c1ccc(NC(=O)CC#N)cc1)CC(=O)NC(=O)NCc1ccccc1

InChI:

InChI=1/C20H18N4O5/c21-11-10-17(25)23-16-8-6-15(7-9-16)19(27)29-13-18(26)24-20(28)22-12-14-4-2-1-3-5-14/h1-9H,10,12-13H2,(H,23,25)(H2,22,24,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5821 kcal/mol

Physical Properties
Molecular Weight: 394.387 g/mol	logS: -4.39699	SlogP: 1.98798	Reactive groups: 0

Topological Properties
Globularity: 0.0163571	Sterimol/B1: 3.61369	Sterimol/B2: 3.63097	Sterimol/B3: 3.64384
Sterimol/B4: 4.33666	Sterimol/L: 25.5416

Surface and Volume Properties
Accessible surface: 712.652	Positive charged surface: 422.765	Negative charged surface: 289.888	Volume: 361.5
Hydrophobic surface: 437.249	Hydrophilic surface: 275.403

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.