MMsINC Database Search


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MMsINC code: MMs00751713

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

O(CCCCN1C=Nc2c(cccc2)C1=O)c1cc(ccc1C(C)(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.717 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -6.41005	SlogP: 5.26732	Reactive groups: 0

Topological Properties
Globularity: 0.0509581	Sterimol/B1: 2.02902	Sterimol/B2: 3.87651	Sterimol/B3: 4.24126
Sterimol/B4: 8.91249	Sterimol/L: 19.2878

Surface and Volume Properties
Accessible surface: 676.458	Positive charged surface: 442.651	Negative charged surface: 233.807	Volume: 382.125
Hydrophobic surface: 560.71	Hydrophilic surface: 115.748

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.