MMsINC Database Search


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MMsINC code: MMs00115122

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

OC(CNc1cc(C)c(cc1)C)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C23H24N2O/c1-16-11-12-18(13-17(16)2)24-14-19(26)15-25-22-9-5-3-7-20(22)21-8-4-6-10-23(21)25/h3-13,19,24,26H,14-15H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7809 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -5.75157	SlogP: 5.15074	Reactive groups: 0

Topological Properties
Globularity: 0.0600876	Sterimol/B1: 3.21677	Sterimol/B2: 5.04794	Sterimol/B3: 5.91063
Sterimol/B4: 6.0106	Sterimol/L: 17.752

Surface and Volume Properties
Accessible surface: 637.304	Positive charged surface: 370.84	Negative charged surface: 256.144	Volume: 358.875
Hydrophobic surface: 594.004	Hydrophilic surface: 43.3

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.