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MMsINC code: MMs02497977

Type: Neutral
Formula: C₁₄H₂₃N₃O₄

SMILES:

O1C(CO)C(N(CC)CC)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C14H23N3O4/c1-4-16(5-2)10-6-12(21-11(10)8-18)17-7-9(3)13(19)15-14(17)20/h7,10-12,18H,4-6,8H2,1-3H3,(H,15,19,20)/t10-,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7687 kcal/mol

Physical Properties
Molecular Weight: 297.355 g/mol	logS: -1.04776	SlogP: 0.2597	Reactive groups: 0

Topological Properties
Globularity: 0.225951	Sterimol/B1: 2.39885	Sterimol/B2: 4.17301	Sterimol/B3: 4.56834
Sterimol/B4: 7.20305	Sterimol/L: 13.5344

Surface and Volume Properties
Accessible surface: 511.623	Positive charged surface: 358.903	Negative charged surface: 152.719	Volume: 282.75
Hydrophobic surface: 312.704	Hydrophilic surface: 198.919

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02497978
NCID-ZINC05807659