MMsINC Database Search


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MMsINC code: MMs02465909

Type: Neutral
Formula: C₂₃H₂₁N₂+

SMILES:

[n+]1(c2c(cccc2)c(cc1)\C=C/C=C\1/C=CN(c2c/1cccc2)C)C

InChI:

InChI=1/C23H21N2/c1-24-16-14-18(20-10-3-5-12-22(20)24)8-7-9-19-15-17-25(2)23-13-6-4-11-21(19)23/h3-17H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.661 kcal/mol

Physical Properties
Molecular Weight: 325.435 g/mol	logS: -5.8949	SlogP: 5.0838	Reactive groups: 0

Topological Properties
Globularity: 0.0802553	Sterimol/B1: 2.32543	Sterimol/B2: 2.50339	Sterimol/B3: 5.19622
Sterimol/B4: 6.90996	Sterimol/L: 16.3506

Surface and Volume Properties
Accessible surface: 591.29	Positive charged surface: 389.371	Negative charged surface: 196.986	Volume: 338.875
Hydrophobic surface: 546.544	Hydrophilic surface: 44.746

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.