MMsINC Database Search


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MMsINC code: MMs00202562

Type: Neutral
Formula: C₂₃H₂₈NO₃+

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC2[N+](C(C1)CC2)(C)C

InChI:

InChI=1/C23H28NO3/c1-24(2)19-13-14-20(24)16-21(15-19)27-22(25)23(26,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-21,26H,13-16H2,1-2H3/q+1/t19-,20+,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.756 kcal/mol

Physical Properties
Molecular Weight: 366.481 g/mol	logS: -4.20424	SlogP: 3.547	Reactive groups: 0

Topological Properties
Globularity: 0.145629	Sterimol/B1: 3.85689	Sterimol/B2: 4.1457	Sterimol/B3: 5.21741
Sterimol/B4: 6.41728	Sterimol/L: 14.7068

Surface and Volume Properties
Accessible surface: 621.764	Positive charged surface: 418.751	Negative charged surface: 203.013	Volume: 368.25
Hydrophobic surface: 553.267	Hydrophilic surface: 68.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.