MMsINC Database Search


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

MMsINC code: MMs03043478

Type: Ionized
Formula: C₁₉H₂₃N₂O+

SMILES:

O(C)c1ccc(cc1)-c1[nH]c2c(cccc2)c1CCCC[NH3+]

InChI:

InChI=1/C19H22N2O/c1-22-15-11-9-14(10-12-15)19-17(7-4-5-13-20)16-6-2-3-8-18(16)21-19/h2-3,6,8-12,21H,4-5,7,13,20H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5957 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -4.22588	SlogP: 3.40807	Reactive groups: 0

Topological Properties
Globularity: 0.102846	Sterimol/B1: 2.98075	Sterimol/B2: 3.48142	Sterimol/B3: 4.45506
Sterimol/B4: 9.19506	Sterimol/L: 15.9873

Surface and Volume Properties
Accessible surface: 595.169	Positive charged surface: 441.468	Negative charged surface: 149.42	Volume: 313.125
Hydrophobic surface: 482.61	Hydrophilic surface: 112.559

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03043477
PUBCHEM-ZINC03690209