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PUBCHEM-ZINC06871406

MMsINC code: MMs03884818

Type: Ionized
Formula: C₂₁H₂₄N₃O₄+

SMILES:

Oc1ccc(cc1)C\1N(CCC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1ccncc1

InChI:

InChI=1/C21H23N3O4/c1-23(2)12-3-13-24-18(14-4-6-16(25)7-5-14)17(20(27)21(24)28)19(26)15-8-10-22-11-9-15/h4-11,18,25-26H,3,12-13H2,1-2H3/p+1/b19-17+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8479 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -2.31778	SlogP: 0.839	Reactive groups: 1

Topological Properties
Globularity: 0.0880845	Sterimol/B1: 3.12077	Sterimol/B2: 3.17414	Sterimol/B3: 4.60409
Sterimol/B4: 8.31293	Sterimol/L: 17.3022

Surface and Volume Properties
Accessible surface: 643.588	Positive charged surface: 479.004	Negative charged surface: 164.584	Volume: 370.75
Hydrophobic surface: 421.351	Hydrophilic surface: 222.237

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Parent related molecule:

MMs03884810
PUBCHEM-ZINC06871406