MMsINC Database Search


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

MMsINC code: MMs03278777

Type: Neutral
Formula: C₂₀H₂₈NO+

SMILES:

O(CC[N+](CC)(CC)CC)C1Cc2c3c1cccc3ccc2

InChI:

InChI=1/C20H28NO/c1-4-21(5-2,6-3)13-14-22-19-15-17-11-7-9-16-10-8-12-18(19)20(16)17/h7-12,19H,4-6,13-15H2,1-3H3/q+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.652 kcal/mol

Physical Properties
Molecular Weight: 298.45 g/mol	logS: -4.31197	SlogP: 4.42557	Reactive groups: 0

Topological Properties
Globularity: 0.130081	Sterimol/B1: 2.12266	Sterimol/B2: 4.23791	Sterimol/B3: 5.10637
Sterimol/B4: 6.22119	Sterimol/L: 14.9947

Surface and Volume Properties
Accessible surface: 537.412	Positive charged surface: 367.275	Negative charged surface: 162.897	Volume: 322.375
Hydrophobic surface: 464.261	Hydrophilic surface: 73.151

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:

Ions/Tautomers related molecules: no related molecules available.