MMsINC Database Search


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MMsINC code: MMs00751342

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O(C)c1ccccc1CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C23H22N2O2/c1-3-25-20-10-6-5-9-18(20)19-15-17(12-13-21(19)25)24-23(26)14-16-8-4-7-11-22(16)27-2/h4-13,15H,3,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3721 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.82452	SlogP: 5.27057	Reactive groups: 0

Topological Properties
Globularity: 0.0790183	Sterimol/B1: 3.502	Sterimol/B2: 3.63509	Sterimol/B3: 4.89971
Sterimol/B4: 7.68861	Sterimol/L: 16.6607

Surface and Volume Properties
Accessible surface: 643.527	Positive charged surface: 416.233	Negative charged surface: 215.761	Volume: 360.25
Hydrophobic surface: 584.758	Hydrophilic surface: 58.769

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.