MMsINC Database Search


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MMsINC code: MMs00703000

Type: Neutral
Formula: C₂₇H₂₄NO₂+

SMILES:

O(C)c1cc2CC[n+]3c(cc(cc3-c3ccccc3)-c3ccccc3)-c2cc1OC

InChI:

InChI=1/C27H24NO2/c1-29-26-17-21-13-14-28-24(20-11-7-4-8-12-20)15-22(19-9-5-3-6-10-19)16-25(28)23(21)18-27(26)30-2/h3-12,15-18H,13-14H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.334 kcal/mol

Physical Properties
Molecular Weight: 394.494 g/mol	logS: -7.49773	SlogP: 5.81477	Reactive groups: 0

Topological Properties
Globularity: 0.0337136	Sterimol/B1: 2.77887	Sterimol/B2: 3.53937	Sterimol/B3: 6.13328
Sterimol/B4: 8.57894	Sterimol/L: 16.3533

Surface and Volume Properties
Accessible surface: 664.949	Positive charged surface: 421.491	Negative charged surface: 227.628	Volume: 395.75
Hydrophobic surface: 635.909	Hydrophilic surface: 29.04

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.