MMsINC Database Search


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MMsINC code: MMs01355625

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1ccccc1NCCCC

InChI:

InChI=1/C25H23NO4/c1-2-3-14-26-21-11-7-6-10-20(21)25(28)29-16-18-15-23(27)30-22-13-12-17-8-4-5-9-19(17)24(18)22/h4-13,15,26H,2-3,14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.092 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -7.6752	SlogP: 5.2112	Reactive groups: 0

Topological Properties
Globularity: 0.0185361	Sterimol/B1: 2.52987	Sterimol/B2: 2.74772	Sterimol/B3: 3.3874
Sterimol/B4: 10.567	Sterimol/L: 17.7756

Surface and Volume Properties
Accessible surface: 691.048	Positive charged surface: 406.766	Negative charged surface: 275.465	Volume: 389.375
Hydrophobic surface: 562.814	Hydrophilic surface: 128.234

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

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Ions/Tautomers related molecules: no related molecules available.