MMsINC Database Search


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MMsINC code: MMs03552447

Type: Neutral
Formula: C₂₁H₂₇N₂O+

SMILES:

O(CCCC[n+]1c2c([nH]c1C(C)C)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C21H26N2O/c1-16(2)21-22-19-11-4-5-12-20(19)23(21)13-6-7-14-24-18-10-8-9-17(3)15-18/h4-5,8-12,15-16H,6-7,13-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0465 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -4.79221	SlogP: 5.01282	Reactive groups: 0

Topological Properties
Globularity: 0.0700935	Sterimol/B1: 2.79499	Sterimol/B2: 5.23583	Sterimol/B3: 5.43888
Sterimol/B4: 6.22539	Sterimol/L: 18.302

Surface and Volume Properties
Accessible surface: 651.258	Positive charged surface: 429.057	Negative charged surface: 222.202	Volume: 346.625
Hydrophobic surface: 566.681	Hydrophilic surface: 84.577

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.