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ENAMINE-ZINC05695264

MMsINC code: MMs01634682

Type: Tautomer
Formula: C₂₄H₂₇N₃O₃

SMILES:

O1CCN(CC1)CCCN\C=C\1/c2c(cccc2)C(=O)N(Cc2ccccc2)C/1=O

InChI:

InChI=1/C24H27N3O3/c28-23-21-10-5-4-9-20(21)22(17-25-11-6-12-26-13-15-30-16-14-26)24(29)27(23)18-19-7-2-1-3-8-19/h1-5,7-10,17,25H,6,11-16,18H2/b22-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8631 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.498 g/mol	logS: -4.14287	SlogP: 2.7884	Reactive groups: 0

Topological Properties
Globularity: 0.0449649	Sterimol/B1: 2.23212	Sterimol/B2: 2.26064	Sterimol/B3: 5.16297
Sterimol/B4: 11.2973	Sterimol/L: 18.0708

Surface and Volume Properties
Accessible surface: 709.055	Positive charged surface: 494.404	Negative charged surface: 214.651	Volume: 401.375
Hydrophobic surface: 636.683	Hydrophilic surface: 72.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs01634680
ENAMINE-ZINC05695264