MMsINC Database Search


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MMsINC code: MMs01725050

Type: Ionized
Formula: C₁₉H₂₄NO+

SMILES:

O(C(c1ccccc1)c1ccccc1)C1CC[NH+](CC1)C

InChI:

InChI=1/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7986 kcal/mol

Physical Properties
Molecular Weight: 282.407 g/mol	logS: -3.69486	SlogP: 2.5652	Reactive groups: 0

Topological Properties
Globularity: 0.13774	Sterimol/B1: 3.44189	Sterimol/B2: 4.46214	Sterimol/B3: 4.6746
Sterimol/B4: 6.65543	Sterimol/L: 14.485

Surface and Volume Properties
Accessible surface: 556.68	Positive charged surface: 402.874	Negative charged surface: 153.806	Volume: 310.25
Hydrophobic surface: 510.346	Hydrophilic surface: 46.334

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:

MMs01725049
FDA-ZINC00056643