MMsINC Database Search


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MMsINC code: MMs00395798

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)CN1CCN(CC1)C(=O)c1ccncc1

InChI:

InChI=1/C19H21N3O3/c1-25-17-4-2-15(3-5-17)18(23)14-21-10-12-22(13-11-21)19(24)16-6-8-20-9-7-16/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.205 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -2.36324	SlogP: 1.7309	Reactive groups: 0

Topological Properties
Globularity: 0.0412502	Sterimol/B1: 2.1696	Sterimol/B2: 3.3699	Sterimol/B3: 4.17685
Sterimol/B4: 5.72789	Sterimol/L: 19.5993

Surface and Volume Properties
Accessible surface: 605.841	Positive charged surface: 449.355	Negative charged surface: 156.486	Volume: 326.625
Hydrophobic surface: 518.365	Hydrophilic surface: 87.476

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs00395799
ASINEX-ZINC04891163