MMsINC Database Search


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MMsINC code: MMs03402233

Type: Neutral
Formula: C₂₄H₃₃N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CCCCCC)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H32N2O/c1-5-6-7-10-17-26-22-12-9-8-11-21(22)25-23(26)18-27-20-15-13-19(14-16-20)24(2,3)4/h8-9,11-16H,5-7,10,17-18H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4125 kcal/mol

Physical Properties
Molecular Weight: 365.541 g/mol	logS: -7.41852	SlogP: 6.445	Reactive groups: 0

Topological Properties
Globularity: 0.043248	Sterimol/B1: 2.45611	Sterimol/B2: 2.52751	Sterimol/B3: 4.35446
Sterimol/B4: 12.7022	Sterimol/L: 17.518

Surface and Volume Properties
Accessible surface: 714.621	Positive charged surface: 500.439	Negative charged surface: 214.183	Volume: 400
Hydrophobic surface: 582.04	Hydrophilic surface: 132.581

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.