MMsINC Database Search


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MMsINC code: MMs00746712

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

O(CCOCCn1c2c(c3c1cccc3)cccc2)c1cc(OC)ccc1

InChI:

InChI=1/C23H23NO3/c1-25-18-7-6-8-19(17-18)27-16-15-26-14-13-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-12,17H,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.368 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -5.45321	SlogP: 5.1651	Reactive groups: 0

Topological Properties
Globularity: 0.0318889	Sterimol/B1: 2.30909	Sterimol/B2: 4.31866	Sterimol/B3: 4.86393
Sterimol/B4: 7.23311	Sterimol/L: 19.4616

Surface and Volume Properties
Accessible surface: 675.223	Positive charged surface: 439.767	Negative charged surface: 224.824	Volume: 364.75
Hydrophobic surface: 655.817	Hydrophilic surface: 19.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.