MMsINC Database Search


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MMsINC code: MMs02164819

Type: Neutral
Formula: C₂₄H₂₃NO

SMILES:

O1C(c2c(NC1\C=C\c1ccccc1)cccc2)(CC)c1ccccc1

InChI:

InChI=1/C24H23NO/c1-2-24(20-13-7-4-8-14-20)21-15-9-10-16-22(21)25-23(26-24)18-17-19-11-5-3-6-12-19/h3-18,23,25H,2H2,1H3/b18-17+/t23-,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.864 kcal/mol

Physical Properties
Molecular Weight: 341.454 g/mol	logS: -5.89771	SlogP: 6.1333	Reactive groups: 0

Topological Properties
Globularity: 0.193639	Sterimol/B1: 2.15944	Sterimol/B2: 4.36602	Sterimol/B3: 4.60092
Sterimol/B4: 8.87083	Sterimol/L: 15.4865

Surface and Volume Properties
Accessible surface: 586.832	Positive charged surface: 340.247	Negative charged surface: 246.585	Volume: 351.5
Hydrophobic surface: 534.107	Hydrophilic surface: 52.725

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

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.