MMsINC Database Search


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MMsINC code: MMs03289499

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

OC(C)(c1ccc(cc1)C)c1n(Cc2ccccc2)c(nc1)CC

InChI:

InChI=1/C21H24N2O/c1-4-20-22-14-19(23(20)15-17-8-6-5-7-9-17)21(3,24)18-12-10-16(2)11-13-18/h5-14,24H,4,15H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2913 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.33804	SlogP: 4.63589	Reactive groups: 0

Topological Properties
Globularity: 0.129571	Sterimol/B1: 2.10873	Sterimol/B2: 3.64194	Sterimol/B3: 4.51273
Sterimol/B4: 9.09384	Sterimol/L: 16.0504

Surface and Volume Properties
Accessible surface: 575.98	Positive charged surface: 356.919	Negative charged surface: 219.061	Volume: 337.625
Hydrophobic surface: 503.003	Hydrophilic surface: 72.977

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.