MMsINC Database Search


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MMsINC code: MMs00502697

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O=C(Nc1ccc(cc1)/C(=N\NC(=O)C)/C)c1ccc(cc1)C

InChI:

InChI=1/C18H19N3O2/c1-12-4-6-16(7-5-12)18(23)19-17-10-8-15(9-11-17)13(2)20-21-14(3)22/h4-11H,1-3H3,(H,19,23)(H,21,22)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.527 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.52768	SlogP: 3.10742	Reactive groups: 0

Topological Properties
Globularity: 0.0104393	Sterimol/B1: 2.47804	Sterimol/B2: 2.84346	Sterimol/B3: 3.61299
Sterimol/B4: 4.38295	Sterimol/L: 20.6125

Surface and Volume Properties
Accessible surface: 603.667	Positive charged surface: 342.1	Negative charged surface: 261.567	Volume: 309.75
Hydrophobic surface: 498.122	Hydrophilic surface: 105.545

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.