MMsINC Database Search


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MMsINC code: MMs00261107

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C22H20N2O2/c1-3-24-20-10-5-4-9-18(20)19-14-16(11-12-21(19)24)23-22(25)15-7-6-8-17(13-15)26-2/h4-14H,3H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9335 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.76305	SlogP: 5.3417	Reactive groups: 0

Topological Properties
Globularity: 0.016482	Sterimol/B1: 2.24753	Sterimol/B2: 2.76089	Sterimol/B3: 3.43402
Sterimol/B4: 8.04382	Sterimol/L: 18.214

Surface and Volume Properties
Accessible surface: 619.451	Positive charged surface: 375.989	Negative charged surface: 231.929	Volume: 341.5
Hydrophobic surface: 549.947	Hydrophilic surface: 69.504

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.