MMsINC Database Search


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

MMsINC code: MMs03292779

Type: Ionized
Formula: C₂₁H₃₄NO₂+

SMILES:

O(C(=O)c1ccccc1)CCC[NH+]1CCCCC1CCCCCC

InChI:

InChI=1/C21H33NO2/c1-2-3-4-8-14-20-15-9-10-16-22(20)17-11-18-24-21(23)19-12-6-5-7-13-19/h5-7,12-13,20H,2-4,8-11,14-18H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9747 kcal/mol

Physical Properties
Molecular Weight: 332.508 g/mol	logS: -5.18589	SlogP: 3.6413	Reactive groups: 0

Topological Properties
Globularity: 0.0288904	Sterimol/B1: 2.52212	Sterimol/B2: 2.90267	Sterimol/B3: 3.58988
Sterimol/B4: 9.70343	Sterimol/L: 21.134

Surface and Volume Properties
Accessible surface: 692.884	Positive charged surface: 522.209	Negative charged surface: 170.675	Volume: 371.75
Hydrophobic surface: 619.127	Hydrophilic surface: 73.757

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs03292778
PUBCHEM-ZINC05512597