MMsINC Database Search


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MMsINC code: MMs01676556

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(NC(=O)NCC=C)CN(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H19N3O2/c1-3-10-18-17(22)19-16(21)12-20(2)15-9-8-13-6-4-5-7-14(13)11-15/h3-9,11H,1,10,12H2,2H3,(H2,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1304 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -4.0875	SlogP: 2.2878	Reactive groups: 0

Topological Properties
Globularity: 0.045616	Sterimol/B1: 2.14467	Sterimol/B2: 3.09605	Sterimol/B3: 3.5582
Sterimol/B4: 7.72436	Sterimol/L: 19.1656

Surface and Volume Properties
Accessible surface: 576.667	Positive charged surface: 362.334	Negative charged surface: 203.712	Volume: 296.5
Hydrophobic surface: 414.67	Hydrophilic surface: 161.997

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.