MMsINC Database Search


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MMsINC code: MMs02741442

Type: Neutral
Formula: C₂₂H₂₉N₂O₂+

SMILES:

O(CC(O)Cn1c2c([n+](C)c1CC)cccc2)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H29N2O2/c1-5-22-23(4)20-8-6-7-9-21(20)24(22)14-18(25)15-26-19-12-10-17(11-13-19)16(2)3/h6-13,16,18,25H,5,14-15H2,1-4H3/q+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9229 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -4.90881	SlogP: 4.21707	Reactive groups: 0

Topological Properties
Globularity: 0.0463482	Sterimol/B1: 2.30823	Sterimol/B2: 2.49362	Sterimol/B3: 5.49558
Sterimol/B4: 9.04831	Sterimol/L: 18.7488

Surface and Volume Properties
Accessible surface: 659.327	Positive charged surface: 447.113	Negative charged surface: 212.214	Volume: 373
Hydrophobic surface: 521.837	Hydrophilic surface: 137.49

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

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.