MMsINC Database Search


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MMsINC code: MMs03727440

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

O(C(=O)c1ccccc1)C(CCc1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C20H25NO2/c1-21(2)16-15-19(14-13-17-9-5-3-6-10-17)23-20(22)18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1018 kcal/mol

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -3.87302	SlogP: 2.37937	Reactive groups: 0

Topological Properties
Globularity: 0.120548	Sterimol/B1: 2.36595	Sterimol/B2: 3.16327	Sterimol/B3: 4.19894
Sterimol/B4: 10.6745	Sterimol/L: 15.5942

Surface and Volume Properties
Accessible surface: 625.339	Positive charged surface: 431.072	Negative charged surface: 194.267	Volume: 339.375
Hydrophobic surface: 549.273	Hydrophilic surface: 76.066

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03727439
PUBCHEM-ZINC06437060