MMsINC Database Search


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MMsINC code: MMs00077232

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(C)c1ccccc1C(=O)N1CCN(CC1)C(=O)c1ccncc1

InChI:

InChI=1/C18H19N3O3/c1-24-16-5-3-2-4-15(16)18(23)21-12-10-20(11-13-21)17(22)14-6-8-19-9-7-14/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.347 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -2.20058	SlogP: 1.6884	Reactive groups: 0

Topological Properties
Globularity: 0.125653	Sterimol/B1: 2.18976	Sterimol/B2: 4.05407	Sterimol/B3: 5.62243
Sterimol/B4: 5.66417	Sterimol/L: 15.4834

Surface and Volume Properties
Accessible surface: 563.563	Positive charged surface: 411.11	Negative charged surface: 152.453	Volume: 309.25
Hydrophobic surface: 481.837	Hydrophilic surface: 81.726

Pharmacophoric Properties
Hydrogen bond donors: 0	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.