MMsINC Database Search


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MMsINC code: MMs02625055

Type: Neutral
Formula: C₂₀H₂₄NO₃+

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC[N+](C1)(C)C

InChI:

InChI=1/C20H24NO3/c1-21(2)14-13-18(15-21)24-19(22)20(23,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18,23H,13-15H2,1-2H3/q+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.378 kcal/mol

Physical Properties
Molecular Weight: 326.416 g/mol	logS: -3.45009	SlogP: 2.6259	Reactive groups: 0

Topological Properties
Globularity: 0.136027	Sterimol/B1: 3.59498	Sterimol/B2: 3.94185	Sterimol/B3: 3.99698
Sterimol/B4: 7.78894	Sterimol/L: 14.8568

Surface and Volume Properties
Accessible surface: 586.595	Positive charged surface: 414.259	Negative charged surface: 172.336	Volume: 330.625
Hydrophobic surface: 493.921	Hydrophilic surface: 92.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.