MMsINC Database Search


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MMsINC code: MMs01060040

Type: Neutral
Formula: C₂₄H₃₀N₂O₂

SMILES:

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

InChI:

InChI=1/C24H30N2O2/c1-17(2)28-14-8-13-25-24(27)21-11-12-23-22(15-21)18(3)19(4)26(23)16-20-9-6-5-7-10-20/h5-7,9-12,15,17H,8,13-14,16H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0496 kcal/mol

Physical Properties
Molecular Weight: 378.516 g/mol	logS: -4.95551	SlogP: 5.11774	Reactive groups: 0

Topological Properties
Globularity: 0.0299817	Sterimol/B1: 2.28887	Sterimol/B2: 2.62237	Sterimol/B3: 4.66806
Sterimol/B4: 9.6743	Sterimol/L: 20.7379

Surface and Volume Properties
Accessible surface: 721.198	Positive charged surface: 466.519	Negative charged surface: 248.874	Volume: 401.75
Hydrophobic surface: 614.341	Hydrophilic surface: 106.857

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.