MMsINC Database Search


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MMsINC code: MMs02986143

Type: Neutral
Formula: C₂₄H₂₅NO₂

SMILES:

O(CCCCC)c1ccc(NC(=O)c2c3c4c(CCc4ccc3)cc2)cc1

InChI:

InChI=1/C24H25NO2/c1-2-3-4-16-27-20-13-11-19(12-14-20)25-24(26)22-15-10-18-9-8-17-6-5-7-21(22)23(17)18/h5-7,10-15H,2-4,8-9,16H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.535 kcal/mol

Physical Properties
Molecular Weight: 359.469 g/mol	logS: -7.68835	SlogP: 5.75964	Reactive groups: 0

Topological Properties
Globularity: 0.0133059	Sterimol/B1: 2.57715	Sterimol/B2: 3.36971	Sterimol/B3: 3.46921
Sterimol/B4: 7.02827	Sterimol/L: 21.8963

Surface and Volume Properties
Accessible surface: 679.572	Positive charged surface: 436.106	Negative charged surface: 230.984	Volume: 365.625
Hydrophobic surface: 620.664	Hydrophilic surface: 58.908

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