MMsINC Database Search


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MMsINC code: MMs01951076

Type: Neutral
Formula: C₂₃H₂₉NO₂

SMILES:

O1N=C(CC1c1ccccc1)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C23H29NO2/c1-22(2,3)17-12-16(13-18(21(17)25)23(4,5)6)19-14-20(26-24-19)15-10-8-7-9-11-15/h7-13,20,25H,14H2,1-6H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.631 kcal/mol

Physical Properties
Molecular Weight: 351.49 g/mol	logS: -6.76631	SlogP: 5.9484	Reactive groups: 0

Topological Properties
Globularity: 0.0805106	Sterimol/B1: 2.23566	Sterimol/B2: 3.47575	Sterimol/B3: 4.11012
Sterimol/B4: 9.58794	Sterimol/L: 16.5702

Surface and Volume Properties
Accessible surface: 636.713	Positive charged surface: 396.082	Negative charged surface: 240.63	Volume: 368.25
Hydrophobic surface: 479.492	Hydrophilic surface: 157.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.