MMsINC Database Search


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MMsINC code: MMs00274409

Type: Neutral
Formula: C₂₉H₂₂N+

SMILES:

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

InChI:

InChI=1/C29H22N/c1-5-13-23(14-6-1)26-21-28(24-15-7-2-8-16-24)30(27-19-11-4-12-20-27)29(22-26)25-17-9-3-10-18-25/h1-22H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.14 kcal/mol

Physical Properties
Molecular Weight: 384.502 g/mol	logS: -9.03696	SlogP: 6.9643	Reactive groups: 0

Topological Properties
Globularity: 0.0597245	Sterimol/B1: 3.40161	Sterimol/B2: 3.40653	Sterimol/B3: 7.19909
Sterimol/B4: 7.20468	Sterimol/L: 16.2802

Surface and Volume Properties
Accessible surface: 633.446	Positive charged surface: 345.425	Negative charged surface: 275.066	Volume: 400.875
Hydrophobic surface: 626.604	Hydrophilic surface: 6.842

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: 0

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Ions/Tautomers related molecules: no related molecules available.