MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

ENAMINE-ZINC02721373

MMsINC code: MMs01286338

Type: Tautomer
Formula: C₂₃H₂₉N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)NC(C)c1nc2c(n1CCCCC)cccc2

InChI:

InChI=1/C23H29N3O3/c1-5-6-9-14-26-19-11-8-7-10-18(19)25-22(26)16(2)24-23(27)17-12-13-20(28-3)21(15-17)29-4/h7-8,10-13,15-16H,5-6,9,14H2,1-4H3,(H,24,27)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6825 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.503 g/mol	logS: -5.43183	SlogP: 5.0966	Reactive groups: 0

Topological Properties
Globularity: 0.123009	Sterimol/B1: 2.08432	Sterimol/B2: 2.91464	Sterimol/B3: 6.45402
Sterimol/B4: 11.8657	Sterimol/L: 16.9082

Surface and Volume Properties
Accessible surface: 729.506	Positive charged surface: 514.56	Negative charged surface: 214.946	Volume: 400.75
Hydrophobic surface: 619.474	Hydrophilic surface: 110.032

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01286337
ENAMINE-ZINC02721373