MMsINC Database Search


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MMsINC code: MMs03149117

Type: Neutral
Formula: C₂₉H₂₃N₂+

SMILES:

[n+]1(Cc2ncccc2)c(cc(cc1-c1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.547 kcal/mol

Physical Properties
Molecular Weight: 399.517 g/mol	logS: -7.87578	SlogP: 6.6848	Reactive groups: 0

Topological Properties
Globularity: 0.18476	Sterimol/B1: 4.23253	Sterimol/B2: 5.54322	Sterimol/B3: 6.95678
Sterimol/B4: 7.43575	Sterimol/L: 16.2288

Surface and Volume Properties
Accessible surface: 675.412	Positive charged surface: 381.072	Negative charged surface: 282.586	Volume: 410.375
Hydrophobic surface: 666.579	Hydrophilic surface: 8.8330000000001

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.