MMsINC Database Search


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MMsINC code: MMs02207806

Type: Neutral
Formula: C₂₄H₂₃NO₃

SMILES:

o1c2cc(NC(=O)c3cc(OCCC(C)C)ccc3)ccc2c2c1cccc2

InChI:

InChI=1/C24H23NO3/c1-16(2)12-13-27-19-7-5-6-17(14-19)24(26)25-18-10-11-21-20-8-3-4-9-22(20)28-23(21)15-18/h3-11,14-16H,12-13H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4093 kcal/mol

Physical Properties
Molecular Weight: 373.452 g/mol	logS: -8.25668	SlogP: 6.2632	Reactive groups: 0

Topological Properties
Globularity: 0.0112249	Sterimol/B1: 2.50115	Sterimol/B2: 3.75574	Sterimol/B3: 4.77679
Sterimol/B4: 5.24291	Sterimol/L: 23.0164

Surface and Volume Properties
Accessible surface: 690.081	Positive charged surface: 408.563	Negative charged surface: 269.282	Volume: 371.875
Hydrophobic surface: 591.557	Hydrophilic surface: 98.524

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.