MMsINC Database Search


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MMsINC code: MMs03142130

Type: Ionized
Formula: C₁₈H₂₄NO+

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C[NH+](CC)CC

InChI:

InChI=1/C18H23NO/c1-3-19(4-2)14-17-11-8-12-18(13-17)20-15-16-9-6-5-7-10-16/h5-13H,3-4,14-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3251 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -3.70464	SlogP: 3.2231	Reactive groups: 0

Topological Properties
Globularity: 0.0793922	Sterimol/B1: 2.30093	Sterimol/B2: 2.43069	Sterimol/B3: 5.25499
Sterimol/B4: 7.34921	Sterimol/L: 17.2035

Surface and Volume Properties
Accessible surface: 573.361	Positive charged surface: 383.991	Negative charged surface: 189.37	Volume: 304.625
Hydrophobic surface: 510.024	Hydrophilic surface: 63.337

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

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Parent related molecule:

MMs03142129
PUBCHEM-ZINC04616668