MMsINC Database Search


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MMsINC code: MMs00747060

Type: Neutral
Formula: C₂₄H₂₅NO₃

SMILES:

O(CCCCn1c2c(c3c1cccc3)cccc2)c1c(OC)cccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.997 kcal/mol

Physical Properties
Molecular Weight: 375.468 g/mol	logS: -5.76449	SlogP: 5.9373	Reactive groups: 0

Topological Properties
Globularity: 0.0422197	Sterimol/B1: 2.38776	Sterimol/B2: 3.12068	Sterimol/B3: 3.63174
Sterimol/B4: 9.54568	Sterimol/L: 17.1351

Surface and Volume Properties
Accessible surface: 686.938	Positive charged surface: 470.726	Negative charged surface: 205.752	Volume: 379.875
Hydrophobic surface: 670.869	Hydrophilic surface: 16.069

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: 1

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Ions/Tautomers related molecules: no related molecules available.