MMsINC Database Search


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MMsINC code: MMs00808527

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)CCC)c1cc(ccc1C)C)C

InChI:

InChI=1/C23H26N2O2/c1-5-6-22(26)25(21-12-16(3)7-9-17(21)4)14-19-13-18-10-8-15(2)11-20(18)24-23(19)27/h7-13H,5-6,14H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.459 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -5.94788	SlogP: 4.78066	Reactive groups: 0

Topological Properties
Globularity: 0.120349	Sterimol/B1: 2.51285	Sterimol/B2: 2.53137	Sterimol/B3: 5.86028
Sterimol/B4: 9.09782	Sterimol/L: 15.9135

Surface and Volume Properties
Accessible surface: 633.18	Positive charged surface: 418.926	Negative charged surface: 214.254	Volume: 370.875
Hydrophobic surface: 534.855	Hydrophilic surface: 98.325

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.