MMsINC Database Search


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MMsINC code: MMs01848489

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

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

InChI:

InChI=1/C17H17N3O3/c1-23-14-8-4-6-12(15(14)22)17-19-13-7-3-2-5-11(13)16(20-17)18-9-10-21/h2-8,21-22H,9-10H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8365 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -4.41369	SlogP: 2.4152	Reactive groups: 0

Topological Properties
Globularity: 0.0134249	Sterimol/B1: 2.51664	Sterimol/B2: 2.82602	Sterimol/B3: 5.67252
Sterimol/B4: 6.61394	Sterimol/L: 15.8176

Surface and Volume Properties
Accessible surface: 562.413	Positive charged surface: 388.115	Negative charged surface: 162.37	Volume: 293.625
Hydrophobic surface: 426.633	Hydrophilic surface: 135.78

Pharmacophoric Properties
Hydrogen bond donors: 3	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.