MMsINC Database Search


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MMsINC code: MMs02574650

Type: Neutral
Formula: C₂₅H₂₂NO₃+

SMILES:

[o+]1c2c(cc(O)cc2)c(N2CCc3c(C2)cccc3)cc1-c1ccc(OC)cc1

InChI:

InChI=1/C25H21NO3/c1-28-21-9-6-18(7-10-21)25-15-23(22-14-20(27)8-11-24(22)29-25)26-13-12-17-4-2-3-5-19(17)16-26/h2-11,14-15H,12-13,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.057 kcal/mol

Physical Properties
Molecular Weight: 384.455 g/mol	logS: -7.06725	SlogP: 5.92417	Reactive groups: 0

Topological Properties
Globularity: 0.0729879	Sterimol/B1: 2.21698	Sterimol/B2: 4.03762	Sterimol/B3: 4.29716
Sterimol/B4: 10.5285	Sterimol/L: 17.2404

Surface and Volume Properties
Accessible surface: 667.067	Positive charged surface: 421.28	Negative charged surface: 234.972	Volume: 374.625
Hydrophobic surface: 579.139	Hydrophilic surface: 87.928

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.