MMsINC Database Search


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MMsINC code: MMs01683257

Type: Neutral
Formula: C₁₇H₂₃N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)CN2CCC(CC2)C(=O)N)cc1)CC

InChI:

InChI=1/C17H23N3O4/c1-2-24-17(23)13-3-5-14(6-4-13)19-15(21)11-20-9-7-12(8-10-20)16(18)22/h3-6,12H,2,7-11H2,1H3,(H2,18,22)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6474 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -2.78122	SlogP: 0.9991	Reactive groups: 0

Topological Properties
Globularity: 0.0334307	Sterimol/B1: 2.51156	Sterimol/B2: 4.02335	Sterimol/B3: 4.41108
Sterimol/B4: 4.82705	Sterimol/L: 20.146

Surface and Volume Properties
Accessible surface: 624.994	Positive charged surface: 449.76	Negative charged surface: 175.233	Volume: 321.375
Hydrophobic surface: 426.118	Hydrophilic surface: 198.876

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

MMs01683258
ENAMINE-ZINC06602127