MMsINC Database Search


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MMsINC code: MMs00753576

Type: Neutral
Formula: C₂₃H₂₃NO₂

SMILES:

O=C1c2c(cccc2)C(=O)C1=Cc1cc2c(N(C)C(CC2C)(C)C)cc1

InChI:

InChI=1/C23H23NO2/c1-14-13-23(2,3)24(4)20-10-9-15(11-18(14)20)12-19-21(25)16-7-5-6-8-17(16)22(19)26/h5-12,14H,13H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.297 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -5.90954	SlogP: 4.8712	Reactive groups: 1

Topological Properties
Globularity: 0.0497583	Sterimol/B1: 2.50279	Sterimol/B2: 3.27524	Sterimol/B3: 3.32254
Sterimol/B4: 7.42522	Sterimol/L: 16.9384

Surface and Volume Properties
Accessible surface: 578.687	Positive charged surface: 366.156	Negative charged surface: 212.531	Volume: 345.375
Hydrophobic surface: 469.608	Hydrophilic surface: 109.079

Pharmacophoric Properties
Hydrogen bond donors: 0	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.