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NCID-ZINC01570643

MMsINC code: MMs02230931

Type: Ionized
Formula: C₂₀H₂₅N₂O₅+

SMILES:

O1c2cc(ccc2OC1)CCC([NH2+]CC(O)c1cc(C(=O)N)c(O)cc1)C

InChI:

InChI=1/C20H24N2O5/c1-12(2-3-13-4-7-18-19(8-13)27-11-26-18)22-10-17(24)14-5-6-16(23)15(9-14)20(21)25/h4-9,12,17,22-24H,2-3,10-11H2,1H3,(H2,21,25)/p+1/t12-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0268 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.429 g/mol	logS: -3.10207	SlogP: 0.93337	Reactive groups: 0

Topological Properties
Globularity: 0.0686522	Sterimol/B1: 2.02835	Sterimol/B2: 3.16094	Sterimol/B3: 4.49984
Sterimol/B4: 10.0097	Sterimol/L: 18.2757

Surface and Volume Properties
Accessible surface: 659.128	Positive charged surface: 447.578	Negative charged surface: 211.55	Volume: 356.375
Hydrophobic surface: 401.252	Hydrophilic surface: 257.876

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02230930
NCID-ZINC01570643