MMsINC Database Search


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MMsINC code: MMs00581146

Type: Neutral
Formula: C₂₄H₂₁NO

SMILES:

Oc1ccccc1-c1c2CCC(Cc2nc2c1c1c(cc2)cccc1)C

InChI:

InChI=1/C24H21NO/c1-15-10-12-18-21(14-15)25-20-13-11-16-6-2-3-7-17(16)24(20)23(18)19-8-4-5-9-22(19)26/h2-9,11,13,15,26H,10,12,14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.765 kcal/mol

Physical Properties
Molecular Weight: 339.438 g/mol	logS: -7.51976	SlogP: 5.88534	Reactive groups: 0

Topological Properties
Globularity: 0.0846063	Sterimol/B1: 3.61225	Sterimol/B2: 4.25171	Sterimol/B3: 5.55427
Sterimol/B4: 6.79052	Sterimol/L: 15.2576

Surface and Volume Properties
Accessible surface: 564.138	Positive charged surface: 351.448	Negative charged surface: 199.996	Volume: 341.375
Hydrophobic surface: 490.034	Hydrophilic surface: 74.104

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.