MMsINC Database Search


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MMsINC code: MMs03092465

Type: Neutral
Formula: C₂₉H₂₃N₂+

SMILES:

[n+]1(Cc2ccncc2)c(cc(cc1-c1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C29H23N2/c1-4-10-24(11-5-1)27-20-28(25-12-6-2-7-13-25)31(22-23-16-18-30-19-17-23)29(21-27)26-14-8-3-9-15-26/h1-21H,22H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.098 kcal/mol

Physical Properties
Molecular Weight: 399.517 g/mol	logS: -7.72286	SlogP: 6.6848	Reactive groups: 0

Topological Properties
Globularity: 0.177972	Sterimol/B1: 4.39568	Sterimol/B2: 4.57334	Sterimol/B3: 6.47084
Sterimol/B4: 7.89495	Sterimol/L: 14.8667

Surface and Volume Properties
Accessible surface: 652.106	Positive charged surface: 381.062	Negative charged surface: 258.033	Volume: 410.5
Hydrophobic surface: 626.618	Hydrophilic surface: 25.488

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.