MMsINC Database Search


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MMsINC code: MMs02625486

Type: Neutral
Formula: C₂₁H₂₆NO₃+

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC[N+](CC1)(C)C

InChI:

InChI=1/C21H26NO3/c1-22(2)15-13-19(14-16-22)25-20(23)21(24,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,24H,13-16H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.663 kcal/mol

Physical Properties
Molecular Weight: 340.443 g/mol	logS: -3.65186	SlogP: 3.016	Reactive groups: 0

Topological Properties
Globularity: 0.128488	Sterimol/B1: 3.52997	Sterimol/B2: 4.42072	Sterimol/B3: 4.67062
Sterimol/B4: 6.94067	Sterimol/L: 15.3597

Surface and Volume Properties
Accessible surface: 596.815	Positive charged surface: 418.044	Negative charged surface: 178.77	Volume: 346.25
Hydrophobic surface: 511.365	Hydrophilic surface: 85.45

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