MMsINC Database Search


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MMsINC code: MMs02156113

Type: Neutral
Formula: C₂₄H₂₃NO₂

SMILES:

O=C(CC(CC(=O)c1ccc(cc1)C)c1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C24H23NO2/c1-17-5-9-19(10-6-17)23(26)14-22(21-4-3-13-25-16-21)15-24(27)20-11-7-18(2)8-12-20/h3-13,16,22H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.09 kcal/mol

Physical Properties
Molecular Weight: 357.453 g/mol	logS: -4.94651	SlogP: 5.32804	Reactive groups: 0

Topological Properties
Globularity: 0.0435649	Sterimol/B1: 2.57328	Sterimol/B2: 3.34378	Sterimol/B3: 3.9133
Sterimol/B4: 8.42862	Sterimol/L: 19.7609

Surface and Volume Properties
Accessible surface: 654.552	Positive charged surface: 408.945	Negative charged surface: 245.607	Volume: 367.875
Hydrophobic surface: 603.515	Hydrophilic surface: 51.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.