MMsINC Database Search


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MMsINC code: MMs00452321

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

O1Cc2c(nc(cc2-c2ccccc2)-c2ccccc2)CC1(C)C

InChI:

InChI=1/C22H21NO/c1-22(2)14-21-19(15-24-22)18(16-9-5-3-6-10-16)13-20(23-21)17-11-7-4-8-12-17/h3-13H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5245 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -6.05571	SlogP: 5.53327	Reactive groups: 0

Topological Properties
Globularity: 0.0753462	Sterimol/B1: 2.34966	Sterimol/B2: 2.55817	Sterimol/B3: 3.96661
Sterimol/B4: 10.9321	Sterimol/L: 14.2767

Surface and Volume Properties
Accessible surface: 569.585	Positive charged surface: 338.017	Negative charged surface: 225.328	Volume: 327.625
Hydrophobic surface: 505.483	Hydrophilic surface: 64.102

Pharmacophoric Properties
Hydrogen bond donors: 0	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.