MMsINC Database Search


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MMsINC code: MMs01435641

Type: Tautomer
Formula: C₁₉H₂₃N₃O₃

SMILES:

O(CCNC(=O)NC(=O)CNC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C19H23N3O3/c1-25-13-12-20-19(24)22-17(23)14-21-18(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,18,21H,12-14H2,1H3,(H2,20,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2536 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -3.43702	SlogP: 1.9333	Reactive groups: 0

Topological Properties
Globularity: 0.0604936	Sterimol/B1: 3.39889	Sterimol/B2: 4.71321	Sterimol/B3: 5.13845
Sterimol/B4: 5.93919	Sterimol/L: 18.9579

Surface and Volume Properties
Accessible surface: 656.18	Positive charged surface: 451.052	Negative charged surface: 205.128	Volume: 342.5
Hydrophobic surface: 537.058	Hydrophilic surface: 119.122

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:

Parent related molecule:

MMs01435640
ENAMINE-ZINC03427807