MMsINC Database Search


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MMsINC code: MMs03065844

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

OC(=O)Cc1cc2c([nH]c(-c3c(cc(cc3C)C)C)c2CCCCN)cc1

InChI:

InChI=1/C23H28N2O2/c1-14-10-15(2)22(16(3)11-14)23-18(6-4-5-9-24)19-12-17(13-21(26)27)7-8-20(19)25-23/h7-8,10-12,25H,4-6,9,13,24H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0193 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -5.65252	SlogP: 4.6686	Reactive groups: 0

Topological Properties
Globularity: 0.131457	Sterimol/B1: 4.29888	Sterimol/B2: 4.3456	Sterimol/B3: 4.66491
Sterimol/B4: 8.69545	Sterimol/L: 17.1561

Surface and Volume Properties
Accessible surface: 665.455	Positive charged surface: 459.201	Negative charged surface: 203.04	Volume: 378.625
Hydrophobic surface: 485.016	Hydrophilic surface: 180.439

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.