MMsINC Database Search


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MMsINC code: MMs01825428

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C(N\C(=C\c1cccnc1)\C(=O)NCC=C)c1ccccc1

InChI:

InChI=1/C18H17N3O2/c1-2-10-20-18(23)16(12-14-7-6-11-19-13-14)21-17(22)15-8-4-3-5-9-15/h2-9,11-13H,1,10H2,(H,20,23)(H,21,22)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.665 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.28094	SlogP: 2.1547	Reactive groups: 0

Topological Properties
Globularity: 0.0767982	Sterimol/B1: 3.02912	Sterimol/B2: 3.83053	Sterimol/B3: 5.7514
Sterimol/B4: 6.9707	Sterimol/L: 15.1564

Surface and Volume Properties
Accessible surface: 565.787	Positive charged surface: 345.45	Negative charged surface: 220.338	Volume: 304.125
Hydrophobic surface: 430.787	Hydrophilic surface: 135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.