MMsINC Database Search


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MMsINC code: MMs01883071

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C)c1cc(O)c(cc1)-c1nc(ncc1-c1ccc(OC)cc1)N

InChI:

InChI=1/C18H17N3O3/c1-23-12-5-3-11(4-6-12)15-10-20-18(19)21-17(15)14-8-7-13(24-2)9-16(14)22/h3-10,22H,1-2H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0553 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -5.17073	SlogP: 3.1156	Reactive groups: 0

Topological Properties
Globularity: 0.131927	Sterimol/B1: 2.63546	Sterimol/B2: 2.67911	Sterimol/B3: 4.37802
Sterimol/B4: 8.66828	Sterimol/L: 14.6452

Surface and Volume Properties
Accessible surface: 552.083	Positive charged surface: 407.721	Negative charged surface: 138.065	Volume: 306.875
Hydrophobic surface: 387.699	Hydrophilic surface: 164.384

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.