MMsINC Database Search


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MMsINC code: MMs01039004

Type: Neutral
Formula: C₂₄H₂₅NO₃

SMILES:

O1c2c(cc(cc2C)C)C(=O)C=C1C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C24H25NO3/c1-16-12-17(2)23-20(13-16)21(26)15-22(28-23)24(27)25-10-8-19(9-11-25)14-18-6-4-3-5-7-18/h3-7,12-13,15,19H,8-11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1538 kcal/mol

Physical Properties
Molecular Weight: 375.468 g/mol	logS: -6.25309	SlogP: 4.24371	Reactive groups: 1

Topological Properties
Globularity: 0.094676	Sterimol/B1: 3.39716	Sterimol/B2: 3.91617	Sterimol/B3: 4.90032
Sterimol/B4: 8.07837	Sterimol/L: 16.6048

Surface and Volume Properties
Accessible surface: 642.285	Positive charged surface: 398.228	Negative charged surface: 244.057	Volume: 372.375
Hydrophobic surface: 565.82	Hydrophilic surface: 76.465

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.