MMsINC Database Search


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MMsINC code: MMs01581781

Type: Tautomer
Formula: C₁₇H₂₃N₃O₃

SMILES:

O1CCN(CC1)CN1C(=O)C(NC1=O)(CCc1ccccc1)C

InChI:

InChI=1/C17H23N3O3/c1-17(8-7-14-5-3-2-4-6-14)15(21)20(16(22)18-17)13-19-9-11-23-12-10-19/h2-6H,7-13H2,1H3,(H,18,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1441 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -2.28771	SlogP: 1.21937	Reactive groups: 0

Topological Properties
Globularity: 0.0790986	Sterimol/B1: 2.06757	Sterimol/B2: 3.02384	Sterimol/B3: 4.54282
Sterimol/B4: 6.18928	Sterimol/L: 17.4691

Surface and Volume Properties
Accessible surface: 568.886	Positive charged surface: 392.632	Negative charged surface: 176.254	Volume: 310.375
Hydrophobic surface: 451.214	Hydrophilic surface: 117.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01581780
ENAMINE-ZINC05066930