MMsINC Database Search


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MMsINC code: MMs01089347

Type: Neutral
Formula: C₂₁H₂₄N₃+

SMILES:

[n+]1(n(ccc1\C=C\c1ccc(N(C)C)cc1)-c1ccccc1)CC

InChI:

InChI=1/C21H24N3/c1-4-23-21(16-17-24(23)20-8-6-5-7-9-20)15-12-18-10-13-19(14-11-18)22(2)3/h5-17H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.913 kcal/mol

Physical Properties
Molecular Weight: 318.444 g/mol	logS: -4.06323	SlogP: 4.2875	Reactive groups: 0

Topological Properties
Globularity: 0.0105628	Sterimol/B1: 2.14249	Sterimol/B2: 2.5382	Sterimol/B3: 3.43653
Sterimol/B4: 6.66793	Sterimol/L: 19.6545

Surface and Volume Properties
Accessible surface: 619.259	Positive charged surface: 391.373	Negative charged surface: 227.885	Volume: 342.875
Hydrophobic surface: 563.359	Hydrophilic surface: 55.9

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