MMsINC Database Search


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MMsINC code: MMs02335379

Type: Neutral
Formula: C₂₄H₃₆NO₃+

SMILES:

O(CC(OCC[N+](C(C)C)(C(C)C)C)COc1ccccc1)c1ccccc1

InChI:

InChI=1/C24H36NO3/c1-20(2)25(5,21(3)4)16-17-26-24(18-27-22-12-8-6-9-13-22)19-28-23-14-10-7-11-15-23/h6-15,20-21,24H,16-19H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=224.74 kcal/mol

Physical Properties
Molecular Weight: 386.556 g/mol	logS: -4.49897	SlogP: 4.793	Reactive groups: 0

Topological Properties
Globularity: 0.196672	Sterimol/B1: 3.32893	Sterimol/B2: 5.14381	Sterimol/B3: 5.2958
Sterimol/B4: 8.32162	Sterimol/L: 15.2759

Surface and Volume Properties
Accessible surface: 660.265	Positive charged surface: 433.71	Negative charged surface: 226.555	Volume: 409.125
Hydrophobic surface: 578.072	Hydrophilic surface: 82.193

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.