MMsINC Database Search


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MMsINC code: MMs03232933

Type: Neutral
Formula: C₂₁H₂₈N+

SMILES:

[N+]1(CCC(CC1)c1ccccc1)(Cc1ccccc1)C(C)C

InChI:

InChI=1/C21H28N/c1-18(2)22(17-19-9-5-3-6-10-19)15-13-21(14-16-22)20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3/q+1/t21-,22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.941 kcal/mol

Physical Properties
Molecular Weight: 294.462 g/mol	logS: -4.03668	SlogP: 5.2558	Reactive groups: 0

Topological Properties
Globularity: 0.162096	Sterimol/B1: 2.36979	Sterimol/B2: 2.4511	Sterimol/B3: 4.87876
Sterimol/B4: 8.09656	Sterimol/L: 14.7401

Surface and Volume Properties
Accessible surface: 541.154	Positive charged surface: 345.733	Negative charged surface: 195.421	Volume: 325.25
Hydrophobic surface: 495.739	Hydrophilic surface: 45.415

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.