MMsINC Database Search


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

MMsINC code: MMs01767118

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O1c2c(cc3CCCN4CCCc2c34)C(C)=C(CN2CCOCC2)C1=O

InChI:

InChI=1/C21H26N2O3/c1-14-17-12-15-4-2-6-23-7-3-5-16(19(15)23)20(17)26-21(24)18(14)13-22-8-10-25-11-9-22/h12H,2-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.978 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -3.99905	SlogP: 2.41004	Reactive groups: 0

Topological Properties
Globularity: 0.0730696	Sterimol/B1: 2.17952	Sterimol/B2: 3.10803	Sterimol/B3: 4.31647
Sterimol/B4: 7.62231	Sterimol/L: 16.3963

Surface and Volume Properties
Accessible surface: 586.765	Positive charged surface: 472.116	Negative charged surface: 114.649	Volume: 341.125
Hydrophobic surface: 511.644	Hydrophilic surface: 75.121

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01767119
IBS-ZINC01317923