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MMsINC code: MMs00573251

Type: Ionized
Formula: C₁₈H₂₄N₃O₄+

SMILES:

O(C)c1ccc(cc1)CN1C(=O)C([NH+]2CCC(CC2)C(=O)N)CC1=O

InChI:

InChI=1/C18H23N3O4/c1-25-14-4-2-12(3-5-14)11-21-16(22)10-15(18(21)24)20-8-6-13(7-9-20)17(19)23/h2-5,13,15H,6-11H2,1H3,(H2,19,23)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7484 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -2.35439	SlogP: -0.6307	Reactive groups: 0

Topological Properties
Globularity: 0.0657227	Sterimol/B1: 3.2351	Sterimol/B2: 3.93901	Sterimol/B3: 4.14302
Sterimol/B4: 4.98009	Sterimol/L: 19.6444

Surface and Volume Properties
Accessible surface: 601.303	Positive charged surface: 435.088	Negative charged surface: 166.215	Volume: 334
Hydrophobic surface: 412.48	Hydrophilic surface: 188.823

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

MMs00573250
CHEMBLOCK-ZINC04721224