MMsINC Database Search


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MMsINC code: MMs02431174

Type: Neutral
Formula: C₂₂H₃₁N₃O₂+2

SMILES:

O=C1N(CC[N+](CCC[N+](C)(C)C)(C)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C22H31N3O2/c1-24(2,3)14-8-15-25(4,5)16-13-23-21(26)18-11-6-9-17-10-7-12-19(20(17)18)22(23)27/h6-7,9-12H,8,13-16H2,1-5H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.859 kcal/mol

Physical Properties
Molecular Weight: 369.509 g/mol	logS: -3.5494	SlogP: 2.6085	Reactive groups: 0

Topological Properties
Globularity: 0.0549649	Sterimol/B1: 3.60085	Sterimol/B2: 3.64015	Sterimol/B3: 4.04425
Sterimol/B4: 6.03824	Sterimol/L: 19.022

Surface and Volume Properties
Accessible surface: 639.601	Positive charged surface: 489.627	Negative charged surface: 140.437	Volume: 377.375
Hydrophobic surface: 489.609	Hydrophilic surface: 149.992

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.