MMsINC Database Search


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

MMsINC code: MMs02366217

Type: Ionized
Formula: C₂₁H₃₀NO+

SMILES:

O(CC[NH+](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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7585 kcal/mol

Physical Properties
Molecular Weight: 312.477 g/mol	logS: -4.9697	SlogP: 3.16534	Reactive groups: 0

Topological Properties
Globularity: 0.0623226	Sterimol/B1: 2.47899	Sterimol/B2: 2.5989	Sterimol/B3: 5.24422
Sterimol/B4: 6.40516	Sterimol/L: 18.8716

Surface and Volume Properties
Accessible surface: 658.275	Positive charged surface: 460.18	Negative charged surface: 198.096	Volume: 356.5
Hydrophobic surface: 601.514	Hydrophilic surface: 56.761

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

Parent related molecule:

MMs02366216
NCID-ZINC01758897