MMsINC Database Search


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MMsINC code: MMs01748481

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(C)c1cccc(-c2nc(N(C)C)c3c(n2)cccc3)c1O

InChI:

InChI=1/C17H17N3O2/c1-20(2)17-11-7-4-5-9-13(11)18-16(19-17)12-8-6-10-14(22-3)15(12)21/h4-10,21H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.142 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -4.74718	SlogP: 3.077	Reactive groups: 0

Topological Properties
Globularity: 0.0400318	Sterimol/B1: 2.23163	Sterimol/B2: 2.37526	Sterimol/B3: 4.77785
Sterimol/B4: 8.4215	Sterimol/L: 15.043

Surface and Volume Properties
Accessible surface: 534.916	Positive charged surface: 389.519	Negative charged surface: 135.873	Volume: 286.875
Hydrophobic surface: 473.653	Hydrophilic surface: 61.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.