MMsINC Database Search


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MMsINC code: MMs00592198

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(c1ccc(Nc2nc(cc(n2)C)C)cc1)c1ccccc1

InChI:

InChI=1/C18H17N3O/c1-13-12-14(2)20-18(19-13)21-15-8-10-17(11-9-15)22-16-6-4-3-5-7-16/h3-12H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2876 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.91929	SlogP: 4.62934	Reactive groups: 0

Topological Properties
Globularity: 0.0615442	Sterimol/B1: 1.969	Sterimol/B2: 3.83102	Sterimol/B3: 4.04621
Sterimol/B4: 6.73949	Sterimol/L: 17.4289

Surface and Volume Properties
Accessible surface: 560.273	Positive charged surface: 349.989	Negative charged surface: 210.284	Volume: 292.75
Hydrophobic surface: 514.149	Hydrophilic surface: 46.124

Pharmacophoric Properties
Hydrogen bond donors: 1	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.