MMsINC Database Search


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

MMsINC code: MMs02842095

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O(C(c1ccc(cc1)C)c1ccccc1)CCNN1CCCCC1

InChI:

InChI=1/C21H28N2O/c1-18-10-12-20(13-11-18)21(19-8-4-2-5-9-19)24-17-14-22-23-15-6-3-7-16-23/h2,4-5,8-13,21-22H,3,6-7,14-17H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2853 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -3.85529	SlogP: 4.18702	Reactive groups: 0

Topological Properties
Globularity: 0.113128	Sterimol/B1: 2.23408	Sterimol/B2: 4.04718	Sterimol/B3: 4.1862
Sterimol/B4: 10.4255	Sterimol/L: 15.5394

Surface and Volume Properties
Accessible surface: 644.87	Positive charged surface: 459.595	Negative charged surface: 185.275	Volume: 353.5
Hydrophobic surface: 636.485	Hydrophilic surface: 8.385

Pharmacophoric Properties
Hydrogen bond donors: 1	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.