MMsINC Database Search


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MMsINC code: MMs03242095

Type: Neutral
Formula: C₂₈H₂₁N₂+

SMILES:

[n+]1(c(cc(cc1-c1ccccc1)-c1ccccc1)-c1ccccc1)-c1ncccc1

InChI:

InChI=1/C28H21N2/c1-4-12-22(13-5-1)25-20-26(23-14-6-2-7-15-23)30(28-18-10-11-19-29-28)27(21-25)24-16-8-3-9-17-24/h1-21H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.396 kcal/mol

Physical Properties
Molecular Weight: 385.49 g/mol	logS: -8.09008	SlogP: 6.3593	Reactive groups: 0

Topological Properties
Globularity: 0.0500758	Sterimol/B1: 3.25896	Sterimol/B2: 3.38594	Sterimol/B3: 7.07959
Sterimol/B4: 7.32679	Sterimol/L: 16.2306

Surface and Volume Properties
Accessible surface: 629.145	Positive charged surface: 341.4	Negative charged surface: 272.937	Volume: 393.875
Hydrophobic surface: 615.171	Hydrophilic surface: 13.974

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.