MMsINC Database Search


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MMsINC code: MMs01764164

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)CCC)c1cccc(C)c1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.226 kcal/mol

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

Topological Properties
Globularity: 0.156684	Sterimol/B1: 2.3393	Sterimol/B2: 2.49227	Sterimol/B3: 6.2763
Sterimol/B4: 8.26196	Sterimol/L: 16.1461

Surface and Volume Properties
Accessible surface: 623.09	Positive charged surface: 410.675	Negative charged surface: 212.415	Volume: 368.75
Hydrophobic surface: 524.765	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.