MMsINC Database Search


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

MMsINC code: MMs02241744

Type: Ionized
Formula: C₁₈H₂₄NO+

SMILES:

Oc1ccc(cc1C[NH2+]Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C18H23NO/c1-18(2,3)16-9-10-17(20)15(11-16)13-19-12-14-7-5-4-6-8-14/h4-11,19-20H,12-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7684 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -4.52652	SlogP: 3.4861	Reactive groups: 0

Topological Properties
Globularity: 0.0670512	Sterimol/B1: 2.97362	Sterimol/B2: 4.1142	Sterimol/B3: 4.32096
Sterimol/B4: 4.47695	Sterimol/L: 16.8994

Surface and Volume Properties
Accessible surface: 556.572	Positive charged surface: 381.481	Negative charged surface: 175.09	Volume: 299.875
Hydrophobic surface: 457.911	Hydrophilic surface: 98.661

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:

MMs02241743
NCID-ZINC01585354