MMsINC Database Search


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MMsINC code: MMs01060180

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(CCNC(=O)c1cc2c(n(Cc3cc(ccc3)C)c(C)c2C)cc1)C

InChI:

InChI=1/C22H26N2O2/c1-15-6-5-7-18(12-15)14-24-17(3)16(2)20-13-19(8-9-21(20)24)22(25)23-10-11-26-4/h5-9,12-13H,10-11,14H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3727 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.57324	SlogP: 4.25746	Reactive groups: 0

Topological Properties
Globularity: 0.0543428	Sterimol/B1: 2.45936	Sterimol/B2: 3.72138	Sterimol/B3: 5.28163
Sterimol/B4: 8.24726	Sterimol/L: 18.0522

Surface and Volume Properties
Accessible surface: 655.735	Positive charged surface: 439.21	Negative charged surface: 211.157	Volume: 364.25
Hydrophobic surface: 592.534	Hydrophilic surface: 63.201

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.