MMsINC Database Search


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

MMsINC code: MMs02366216

Type: Neutral
Formula: C₂₁H₂₉NO

SMILES:

O(CCN(CC)CC)c1ccc(cc1)CCCc1ccccc1

InChI:

InChI=1/C21H29NO/c1-3-22(4-2)17-18-23-21-15-13-20(14-16-21)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-16H,3-4,8,11-12,17-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7077 kcal/mol

Physical Properties
Molecular Weight: 311.469 g/mol	logS: -4.99409	SlogP: 4.58244	Reactive groups: 0

Topological Properties
Globularity: 0.0577397	Sterimol/B1: 2.48632	Sterimol/B2: 3.37245	Sterimol/B3: 4.86002
Sterimol/B4: 6.23517	Sterimol/L: 19.1033

Surface and Volume Properties
Accessible surface: 648.043	Positive charged surface: 451.228	Negative charged surface: 196.816	Volume: 348.125
Hydrophobic surface: 600.843	Hydrophilic surface: 47.2

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02366217
NCID-ZINC01758897