MMsINC Database Search


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MMsINC code: MMs00333797

Type: Neutral
Formula: C₁₇H₂₅N₃O₃

SMILES:

O(C(=O)c1cc(NC(=O)CCC)c(N2CCN(CC2)C)cc1)C

InChI:

InChI=1/C17H25N3O3/c1-4-5-16(21)18-14-12-13(17(22)23-3)6-7-15(14)20-10-8-19(2)9-11-20/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.554 kcal/mol

Physical Properties
Molecular Weight: 319.405 g/mol	logS: -2.66719	SlogP: 1.9636	Reactive groups: 0

Topological Properties
Globularity: 0.0715316	Sterimol/B1: 2.06292	Sterimol/B2: 3.61448	Sterimol/B3: 3.61517
Sterimol/B4: 12.6259	Sterimol/L: 15.2282

Surface and Volume Properties
Accessible surface: 614.596	Positive charged surface: 499.636	Negative charged surface: 114.959	Volume: 320.375
Hydrophobic surface: 502.768	Hydrophilic surface: 111.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00333798
ASINEX-ZINC04412461