MMsINC Database Search


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

MMsINC code: MMs02890529

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O(CC(O)CC(=N)N1CCCCC1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C21H26N2O2/c22-21(23-13-7-2-8-14-23)15-18(24)16-25-20-12-6-5-11-19(20)17-9-3-1-4-10-17/h1,3-6,9-12,18,22,24H,2,7-8,13-16H2/b22-21+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7514 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -4.56251	SlogP: 3.94657	Reactive groups: 1

Topological Properties
Globularity: 0.0389478	Sterimol/B1: 2.54811	Sterimol/B2: 2.94359	Sterimol/B3: 3.9516
Sterimol/B4: 9.46408	Sterimol/L: 16.9631

Surface and Volume Properties
Accessible surface: 636.909	Positive charged surface: 431.816	Negative charged surface: 200.307	Volume: 352.25
Hydrophobic surface: 550.14	Hydrophilic surface: 86.769

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.