MMsINC Database Search


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MMsINC code: MMs02465856

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O=C(\C=C/c1ccc(N(C)C)cc1)c1ccc(NC(=O)N)cc1

InChI:

InChI=1/C18H19N3O2/c1-21(2)16-10-3-13(4-11-16)5-12-17(22)14-6-8-15(9-7-14)20-18(19)23/h3-12H,1-2H3,(H3,19,20,23)/b12-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.214 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.04022	SlogP: 3.1393	Reactive groups: 1

Topological Properties
Globularity: 0.031519	Sterimol/B1: 2.13938	Sterimol/B2: 2.53557	Sterimol/B3: 4.12541
Sterimol/B4: 7.73269	Sterimol/L: 18.2181

Surface and Volume Properties
Accessible surface: 577.504	Positive charged surface: 393.285	Negative charged surface: 184.219	Volume: 304.75
Hydrophobic surface: 435.13	Hydrophilic surface: 142.374

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.