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ENAMINE-ZINC03357730

MMsINC code: MMs01393887

Type: Tautomer
Formula: C₂₂H₂₇N₃O₃

SMILES:

O1CCCC1Cn1c(C)c(cc1C)C(=O)Cn1c2c(nc1C(O)C)cccc2

InChI:

InChI=1/C22H27N3O3/c1-14-11-18(15(2)24(14)12-17-7-6-10-28-17)21(27)13-25-20-9-5-4-8-19(20)23-22(25)16(3)26/h4-5,8-9,11,16-17,26H,6-7,10,12-13H2,1-3H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6798 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.476 g/mol	logS: -3.38692	SlogP: 4.19814	Reactive groups: 0

Topological Properties
Globularity: 0.0977999	Sterimol/B1: 2.20206	Sterimol/B2: 3.17111	Sterimol/B3: 6.44863
Sterimol/B4: 8.3041	Sterimol/L: 16.9994

Surface and Volume Properties
Accessible surface: 679.683	Positive charged surface: 458.766	Negative charged surface: 220.917	Volume: 379.25
Hydrophobic surface: 565.586	Hydrophilic surface: 114.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01393886
ENAMINE-ZINC03357730