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ENAMINE-ZINC05118868

MMsINC code: MMs01588849

Type: Tautomer
Formula: C₂₄H₃₁N₃O₃

SMILES:

O1c2c(OCC1CN(C(C(=O)N1CCN(CC1)Cc1ccccc1)C)C)cccc2

InChI:

InChI=1/C24H31N3O3/c1-19(25(2)17-21-18-29-22-10-6-7-11-23(22)30-21)24(28)27-14-12-26(13-15-27)16-20-8-4-3-5-9-20/h3-11,19,21H,12-18H2,1-2H3/t19-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.449 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.53 g/mol	logS: -3.74079	SlogP: 2.7575	Reactive groups: 0

Topological Properties
Globularity: 0.0494437	Sterimol/B1: 2.41196	Sterimol/B2: 3.41728	Sterimol/B3: 5.78377
Sterimol/B4: 5.81918	Sterimol/L: 21.373

Surface and Volume Properties
Accessible surface: 713.314	Positive charged surface: 504.364	Negative charged surface: 208.95	Volume: 411.5
Hydrophobic surface: 653.992	Hydrophilic surface: 59.322

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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:

MMs01588848
ENAMINE-ZINC05118868