MMsINC Database Search


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

MMsINC code: MMs01052309

Type: Neutral
Formula: C₂₀H₂₉N₃O₃

SMILES:

O(C(=O)c1ccc(NC(=O)N2CCC(CC2)CN2CCCCC2)cc1)C

InChI:

InChI=1/C20H29N3O3/c1-26-19(24)17-5-7-18(8-6-17)21-20(25)23-13-9-16(10-14-23)15-22-11-3-2-4-12-22/h5-8,16H,2-4,9-15H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.053 kcal/mol

Physical Properties
Molecular Weight: 359.47 g/mol	logS: -2.98468	SlogP: 3.203	Reactive groups: 0

Topological Properties
Globularity: 0.0351779	Sterimol/B1: 3.45545	Sterimol/B2: 4.14309	Sterimol/B3: 4.17489
Sterimol/B4: 4.83584	Sterimol/L: 21.1688

Surface and Volume Properties
Accessible surface: 653.132	Positive charged surface: 511.395	Negative charged surface: 141.737	Volume: 361.125
Hydrophobic surface: 579.394	Hydrophilic surface: 73.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01052310
CHEMDIV-ZINC06877176