MMsINC Database Search


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MMsINC code: MMs01925827

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

o1c2c(nc(nc2N2CCC(CC2)C(O)=O)C)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7298 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -4.08421	SlogP: 2.98542	Reactive groups: 0

Topological Properties
Globularity: 0.0340999	Sterimol/B1: 1.969	Sterimol/B2: 2.84474	Sterimol/B3: 3.4469
Sterimol/B4: 9.38396	Sterimol/L: 15.8607

Surface and Volume Properties
Accessible surface: 548.221	Positive charged surface: 368.742	Negative charged surface: 173.392	Volume: 285.75
Hydrophobic surface: 405.09	Hydrophilic surface: 143.131

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01925828
IBS-ZINC05160025