MMsINC Database Search


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

MMsINC code: MMs03365551

Type: Ionized
Formula: C₂₃H₃₀NO₂+

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)CCC[NH+]1CCCCC1C

InChI:

InChI=1/C23H29NO2/c1-19-11-8-9-16-24(19)17-10-18-26-23(25)22(20-12-4-2-5-13-20)21-14-6-3-7-15-21/h2-7,12-15,19,22H,8-11,16-18H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8428 kcal/mol

Physical Properties
Molecular Weight: 352.498 g/mol	logS: -4.62717	SlogP: 3.2091	Reactive groups: 0

Topological Properties
Globularity: 0.063857	Sterimol/B1: 2.55438	Sterimol/B2: 3.42339	Sterimol/B3: 4.30946
Sterimol/B4: 8.94199	Sterimol/L: 17.973

Surface and Volume Properties
Accessible surface: 687.85	Positive charged surface: 470.63	Negative charged surface: 217.22	Volume: 381
Hydrophobic surface: 632.935	Hydrophilic surface: 54.915

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:

MMs03365550
PUBCHEM-ZINC05735624