MMsINC Database Search


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MMsINC code: MMs02294521

Type: Neutral
Formula: C₂₂H₃₂N₂O+2

SMILES:

O=C(C(C)(c1ccc([N+](C)(C)C)cc1)c1ccc([N+](C)(C)C)cc1)C

InChI:

InChI=1/C22H32N2O/c1-17(25)22(2,18-9-13-20(14-10-18)23(3,4)5)19-11-15-21(16-12-19)24(6,7)8/h9-16H,1-8H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.139 kcal/mol

Physical Properties
Molecular Weight: 340.511 g/mol	logS: -3.19691	SlogP: 3.975	Reactive groups: 0

Topological Properties
Globularity: 0.121327	Sterimol/B1: 2.11646	Sterimol/B2: 3.42605	Sterimol/B3: 6.20195
Sterimol/B4: 6.82129	Sterimol/L: 16.4008

Surface and Volume Properties
Accessible surface: 610.51	Positive charged surface: 492.299	Negative charged surface: 118.211	Volume: 367
Hydrophobic surface: 462.864	Hydrophilic surface: 147.646

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.