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ENAMINE-ZINC05695264

MMsINC code: MMs01634681

Type: Tautomer
Formula: C₂₄H₂₈N₃O₃+

SMILES:

O1CC[NH+](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/p+1/b22-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8206 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -4.11848	SlogP: 1.3713	Reactive groups: 0

Topological Properties
Globularity: 0.0579372	Sterimol/B1: 2.75887	Sterimol/B2: 2.77668	Sterimol/B3: 5.67255
Sterimol/B4: 10.4775	Sterimol/L: 18.8331

Surface and Volume Properties
Accessible surface: 713.316	Positive charged surface: 498.262	Negative charged surface: 215.054	Volume: 407
Hydrophobic surface: 607.776	Hydrophilic surface: 105.54

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