MMsINC Database Search


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MMsINC code: MMs00146394

Type: Neutral
Formula: C₂₄H₂₁NO₂

SMILES:

O(C)c1cc(ccc1OC)-c1nc2c(c3c1CCC3)c1c(cc2)cccc1

InChI:

InChI=1/C24H21NO2/c1-26-21-13-11-16(14-22(21)27-2)24-19-9-5-8-18(19)23-17-7-4-3-6-15(17)10-12-20(23)25-24/h3-4,6-7,10-14H,5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.711 kcal/mol

Physical Properties
Molecular Weight: 355.437 g/mol	logS: -7.39481	SlogP: 5.56084	Reactive groups: 0

Topological Properties
Globularity: 0.0477408	Sterimol/B1: 2.52802	Sterimol/B2: 4.63153	Sterimol/B3: 4.63324
Sterimol/B4: 6.54458	Sterimol/L: 18.3122

Surface and Volume Properties
Accessible surface: 620.267	Positive charged surface: 416.523	Negative charged surface: 184.077	Volume: 351.875
Hydrophobic surface: 584.059	Hydrophilic surface: 36.208

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: 0

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Ions/Tautomers related molecules: no related molecules available.