MMsINC Database Search


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MMsINC code: MMs01780422

Type: Neutral
Formula: C₂₈H₂₈NO₂+

SMILES:

O1CC[N+](CC1)(Cc1ccccc1)CC#CCC1(O)c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C28H28NO2/c30-28(26-14-6-4-12-24(26)25-13-5-7-15-27(25)28)16-8-9-17-29(18-20-31-21-19-29)22-23-10-2-1-3-11-23/h1-7,10-15,30H,16-22H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.247 kcal/mol

Physical Properties
Molecular Weight: 410.537 g/mol	logS: -6.34173	SlogP: 4.92151	Reactive groups: 0

Topological Properties
Globularity: 0.153149	Sterimol/B1: 2.489	Sterimol/B2: 4.68898	Sterimol/B3: 5.91314
Sterimol/B4: 8.56687	Sterimol/L: 17.3392

Surface and Volume Properties
Accessible surface: 687.684	Positive charged surface: 424.787	Negative charged surface: 252.75	Volume: 418.75
Hydrophobic surface: 620.866	Hydrophilic surface: 66.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.