MMsINC Database Search


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MMsINC code: MMs02674766

Type: Neutral
Formula: C₂₃H₂₁NO₂

SMILES:

OC1(N(C)C(=O)c2c1cccc2)C(C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H21NO2/c1-22(17-11-5-3-6-12-17,18-13-7-4-8-14-18)23(26)20-16-10-9-15-19(20)21(25)24(23)2/h3-16,26H,1-2H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.005 kcal/mol

Physical Properties
Molecular Weight: 343.426 g/mol	logS: -5.07444	SlogP: 4.235	Reactive groups: 0

Topological Properties
Globularity: 0.252829	Sterimol/B1: 2.19841	Sterimol/B2: 5.46684	Sterimol/B3: 5.74041
Sterimol/B4: 6.80958	Sterimol/L: 14.0585

Surface and Volume Properties
Accessible surface: 540.551	Positive charged surface: 323.027	Negative charged surface: 217.524	Volume: 337.875
Hydrophobic surface: 468.376	Hydrophilic surface: 72.175

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.