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PUBCHEM-ZINC06177785

MMsINC code: MMs03583420

Type: Ionized
Formula: C₂₀H₂₀N₃O₄-

SMILES:

O(CCNC(=O)\C(=C/c1cc(n(c1C)-c1ccc(cc1)C(=O)[O-])C)\C#N)C

InChI:

InChI=1/C20H21N3O4/c1-13-10-16(11-17(12-21)19(24)22-8-9-27-3)14(2)23(13)18-6-4-15(5-7-18)20(25)26/h4-7,10-11H,8-9H2,1-3H3,(H,22,24)(H,25,26)/p-1/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9537 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 366.397 g/mol	logS: -3.58415	SlogP: 1.12722	Reactive groups: 0

Topological Properties
Globularity: 0.0577003	Sterimol/B1: 2.15637	Sterimol/B2: 3.62867	Sterimol/B3: 4.7191
Sterimol/B4: 8.68676	Sterimol/L: 16.8994

Surface and Volume Properties
Accessible surface: 615.501	Positive charged surface: 351.881	Negative charged surface: 263.62	Volume: 353.625
Hydrophobic surface: 389.377	Hydrophilic surface: 226.124

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

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:

MMs03583419
PUBCHEM-ZINC06177785