MMsINC Database Search


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

MMsINC code: MMs01550835

Type: Ionized
Formula: C₁₉H₂₄NO+

SMILES:

O(Cc1ccccc1)c1ccccc1C[NH2+]C1CCCC1

InChI:

InChI=1/C19H23NO/c1-2-8-16(9-3-1)15-21-19-13-7-4-10-17(19)14-20-18-11-5-6-12-18/h1-4,7-10,13,18,20H,5-6,11-12,14-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7238 kcal/mol

Physical Properties
Molecular Weight: 282.407 g/mol	logS: -3.87519	SlogP: 3.8044	Reactive groups: 0

Topological Properties
Globularity: 0.143008	Sterimol/B1: 2.10039	Sterimol/B2: 3.65461	Sterimol/B3: 3.73743
Sterimol/B4: 7.34363	Sterimol/L: 13.4532

Surface and Volume Properties
Accessible surface: 523.211	Positive charged surface: 367.692	Negative charged surface: 155.519	Volume: 307.5
Hydrophobic surface: 499.987	Hydrophilic surface: 23.224

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:

MMs01550834
ENAMINE-ZINC04657430