MMsINC Database Search


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MMsINC code: MMs00422701

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O(CCC)c1cc(ccc1)C(=O)NCCNC(=O)c1ccc(nc1)C

InChI:

InChI=1/C19H23N3O3/c1-3-11-25-17-6-4-5-15(12-17)18(23)20-9-10-21-19(24)16-8-7-14(2)22-13-16/h4-8,12-13H,3,9-11H2,1-2H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6087 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -3.10609	SlogP: 2.33862	Reactive groups: 0

Topological Properties
Globularity: 0.00482516	Sterimol/B1: 2.37628	Sterimol/B2: 2.51146	Sterimol/B3: 3.26291
Sterimol/B4: 5.23577	Sterimol/L: 24.1417

Surface and Volume Properties
Accessible surface: 667.35	Positive charged surface: 442.671	Negative charged surface: 224.679	Volume: 339
Hydrophobic surface: 539.989	Hydrophilic surface: 127.361

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.