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NANOSIN-ZINC01880837

MMsINC code: MMs02199503

Type: Ionized
Formula: C₂₁H₂₂N₃O₄-

SMILES:

O=C(NCC(=O)N\N=C\c1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H23N3O4/c1-21(2,3)17-10-8-15(9-11-17)19(26)22-13-18(25)24-23-12-14-4-6-16(7-5-14)20(27)28/h4-12H,13H2,1-3H3,(H,22,26)(H,24,25)(H,27,28)/p-1/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.868 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.424 g/mol	logS: -5.96015	SlogP: 1.2277	Reactive groups: 0

Topological Properties
Globularity: 0.013085	Sterimol/B1: 2.1634	Sterimol/B2: 4.1896	Sterimol/B3: 4.88149
Sterimol/B4: 5.68888	Sterimol/L: 23.5583

Surface and Volume Properties
Accessible surface: 694.913	Positive charged surface: 394.689	Negative charged surface: 300.223	Volume: 370.625
Hydrophobic surface: 427.462	Hydrophilic surface: 267.451

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02199502
NANOSIN-ZINC01880837