MMsINC Database Search


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MMsINC code: MMs01060035

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

O(CCCNC(=O)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1)CC

InChI:

InChI=1/C23H28N2O2/c1-4-27-14-8-13-24-23(26)20-11-12-22-21(15-20)17(2)18(3)25(22)16-19-9-6-5-7-10-19/h5-7,9-12,15H,4,8,13-14,16H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1812 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -4.6283	SlogP: 4.72924	Reactive groups: 0

Topological Properties
Globularity: 0.0308432	Sterimol/B1: 3.4509	Sterimol/B2: 3.95887	Sterimol/B3: 4.38383
Sterimol/B4: 7.54857	Sterimol/L: 20.8692

Surface and Volume Properties
Accessible surface: 699.905	Positive charged surface: 458.49	Negative charged surface: 235.165	Volume: 381.125
Hydrophobic surface: 612.651	Hydrophilic surface: 87.254

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.