MMsINC Database Search


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MMsINC code: MMs02932531

Type: Neutral
Formula: C₂₄H₂₇NO₃

SMILES:

O(CCCCOc1c2nc(ccc2ccc1)C)c1ccc(cc1OC)CC=C

InChI:

InChI=1/C24H27NO3/c1-4-8-19-12-14-21(23(17-19)26-3)27-15-5-6-16-28-22-10-7-9-20-13-11-18(2)25-24(20)22/h4,7,9-14,17H,1,5-6,8,15-16H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.094 kcal/mol

Physical Properties
Molecular Weight: 377.484 g/mol	logS: -6.10744	SlogP: 5.51829	Reactive groups: 0

Topological Properties
Globularity: 0.0123018	Sterimol/B1: 1.969	Sterimol/B2: 2.47406	Sterimol/B3: 3.83205
Sterimol/B4: 9.22376	Sterimol/L: 22.1276

Surface and Volume Properties
Accessible surface: 742.357	Positive charged surface: 512.686	Negative charged surface: 224.08	Volume: 390.75
Hydrophobic surface: 661.098	Hydrophilic surface: 81.259

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.