MMsINC Database Search


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MMsINC code: MMs03522781

Type: Neutral
Formula: C₂₉H₂₃NO

SMILES:

o1c2c(nc1-c1ccc(cc1)\C=C\c1ccc(cc1)-c1ccccc1)cc(cc2C)C

InChI:

InChI=1/C29H23NO/c1-20-18-21(2)28-27(19-20)30-29(31-28)26-16-12-23(13-17-26)9-8-22-10-14-25(15-11-22)24-6-4-3-5-7-24/h3-19H,1-2H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.149 kcal/mol

Physical Properties
Molecular Weight: 401.509 g/mol	logS: -10.6355	SlogP: 7.94904	Reactive groups: 0

Topological Properties
Globularity: 0.00125174	Sterimol/B1: 2.51215	Sterimol/B2: 2.51682	Sterimol/B3: 2.83189
Sterimol/B4: 6.14849	Sterimol/L: 25.5344

Surface and Volume Properties
Accessible surface: 752.025	Positive charged surface: 386.177	Negative charged surface: 354.777	Volume: 416.625
Hydrophobic surface: 716.414	Hydrophilic surface: 35.611

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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.