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MMsINC code: MMs02729075

Type: Ionized
Formula: C₁₈H₂₄N₃O₅+

SMILES:

O=C1N(C(=O)CC1N1CC[NH+](CC1)CCO)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C18H23N3O5/c1-26-18(25)13-2-4-14(5-3-13)21-16(23)12-15(17(21)24)20-8-6-19(7-9-20)10-11-22/h2-5,15,22H,6-12H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8846 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -1.99847	SlogP: -1.7021	Reactive groups: 0

Topological Properties
Globularity: 0.0690138	Sterimol/B1: 3.34075	Sterimol/B2: 3.89939	Sterimol/B3: 4.23871
Sterimol/B4: 7.23212	Sterimol/L: 17.766

Surface and Volume Properties
Accessible surface: 621.984	Positive charged surface: 466.744	Negative charged surface: 155.24	Volume: 341.75
Hydrophobic surface: 456.344	Hydrophilic surface: 165.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs02729074
PUBCHEM-ZINC00691887