MMsINC Database Search


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

MMsINC code: MMs01869987

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)CN1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C21H25N3O3/c1-27-21(26)18-9-5-6-10-19(18)22-20(25)16-24-13-11-23(12-14-24)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.665 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -3.68122	SlogP: 2.4959	Reactive groups: 0

Topological Properties
Globularity: 0.0325554	Sterimol/B1: 2.94585	Sterimol/B2: 3.52986	Sterimol/B3: 3.65257
Sterimol/B4: 7.69976	Sterimol/L: 19.3677

Surface and Volume Properties
Accessible surface: 658.127	Positive charged surface: 475.826	Negative charged surface: 182.3	Volume: 364.625
Hydrophobic surface: 588.967	Hydrophilic surface: 69.16

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

MMs01869988
IBS-ZINC02707792