MMsINC Database Search


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MMsINC code: MMs00301924

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O1CCN(CC1)CCNC(=O)CN1C(=O)c2c3c(cccc3ccc2)C1=O

InChI:

InChI=1/C20H21N3O4/c24-17(21-7-8-22-9-11-27-12-10-22)13-23-19(25)15-5-1-3-14-4-2-6-16(18(14)15)20(23)26/h1-6H,7-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2966 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -4.17455	SlogP: 0.8842	Reactive groups: 0

Topological Properties
Globularity: 0.057128	Sterimol/B1: 2.67834	Sterimol/B2: 2.69346	Sterimol/B3: 5.43076
Sterimol/B4: 7.07746	Sterimol/L: 18.8794

Surface and Volume Properties
Accessible surface: 624.318	Positive charged surface: 426.039	Negative charged surface: 187.208	Volume: 342.5
Hydrophobic surface: 499.187	Hydrophilic surface: 125.131

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00301925
ASINEX-ZINC04070875