MMsINC Database Search


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MMsINC code: MMs00386749

Type: Neutral
Formula: C₂₉H₂₃N₂+

SMILES:

[n+]1(c(cc(cc1-c1ccccc1)-c1ccccc1)-c1ccccc1)-c1ccccc1N

InChI:

InChI=1/C29H23N2/c30-26-18-10-11-19-27(26)31-28(23-14-6-2-7-15-23)20-25(22-12-4-1-5-13-22)21-29(31)24-16-8-3-9-17-24/h1-21H,30H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=226.577 kcal/mol

Physical Properties
Molecular Weight: 399.517 g/mol	logS: -8.75784	SlogP: 6.5465	Reactive groups: 0

Topological Properties
Globularity: 0.0917994	Sterimol/B1: 3.69701	Sterimol/B2: 4.24872	Sterimol/B3: 7.05618
Sterimol/B4: 7.34142	Sterimol/L: 16.2799

Surface and Volume Properties
Accessible surface: 644.721	Positive charged surface: 356.694	Negative charged surface: 274.862	Volume: 409.5
Hydrophobic surface: 602.615	Hydrophilic surface: 42.106

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.