MMsINC Database Search


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MMsINC code: MMs01765675

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)c1ccccc1C)C(C)(C)C)C

InChI:

InChI=1/C23H26N2O2/c1-15-10-11-17-13-18(21(26)24-20(17)12-15)14-25(23(3,4)5)22(27)19-9-7-6-8-16(19)2/h6-13H,14H2,1-5H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.664 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -5.98873	SlogP: 4.57984	Reactive groups: 0

Topological Properties
Globularity: 0.159523	Sterimol/B1: 3.80486	Sterimol/B2: 4.47043	Sterimol/B3: 4.85745
Sterimol/B4: 7.13791	Sterimol/L: 14.5097

Surface and Volume Properties
Accessible surface: 595.106	Positive charged surface: 368.39	Negative charged surface: 226.716	Volume: 368.25
Hydrophobic surface: 500.724	Hydrophilic surface: 94.382

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.