MMsINC Database Search


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MMsINC code: MMs01833891

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)C(C)(C)C)c1cccc(C)c1C)cccc2

InChI:

InChI=1/C23H26N2O2/c1-15-9-8-12-20(16(15)2)25(22(27)23(3,4)5)14-18-13-17-10-6-7-11-19(17)24-21(18)26/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)=142.945 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -5.36228	SlogP: 4.71824	Reactive groups: 0

Topological Properties
Globularity: 0.151999	Sterimol/B1: 2.41143	Sterimol/B2: 3.75436	Sterimol/B3: 4.6828
Sterimol/B4: 7.62659	Sterimol/L: 15.9189

Surface and Volume Properties
Accessible surface: 592.338	Positive charged surface: 372.177	Negative charged surface: 220.161	Volume: 366.375
Hydrophobic surface: 486.391	Hydrophilic surface: 105.947

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.