MMsINC Database Search


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MMsINC code: MMs02386459

Type: Neutral
Formula: C₂₁H₂₂N+

SMILES:

[N+]=1(c2c(cccc2)C(C)(C)C=1\C=C/C=C/c1ccccc1)C

InChI:

InChI=1/C21H22N/c1-21(2)18-14-8-9-15-19(18)22(3)20(21)16-10-7-13-17-11-5-4-6-12-17/h4-16H,1-3H3/q+1/b13-7+,16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=257.431 kcal/mol

Physical Properties
Molecular Weight: 288.414 g/mol	logS: -5.70399	SlogP: 4.9622	Reactive groups: 0

Topological Properties
Globularity: 0.0442582	Sterimol/B1: 2.23366	Sterimol/B2: 4.82166	Sterimol/B3: 5.23138
Sterimol/B4: 5.35693	Sterimol/L: 15.2777

Surface and Volume Properties
Accessible surface: 528.792	Positive charged surface: 322.137	Negative charged surface: 206.655	Volume: 311
Hydrophobic surface: 493.309	Hydrophilic surface: 35.483

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.