MMsINC Database Search


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MMsINC code: MMs02000857

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(CCCC)c1c2c(ccc1)C(=O)N(CC2)Cc1ccccc1

InChI:

InChI=1/C20H23NO2/c1-2-3-14-23-19-11-7-10-18-17(19)12-13-21(20(18)22)15-16-8-5-4-6-9-16/h4-11H,2-3,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6591 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.47137	SlogP: 4.33037	Reactive groups: 0

Topological Properties
Globularity: 0.0518863	Sterimol/B1: 2.83165	Sterimol/B2: 3.59051	Sterimol/B3: 4.03206
Sterimol/B4: 7.2326	Sterimol/L: 18.4041

Surface and Volume Properties
Accessible surface: 597.337	Positive charged surface: 406.835	Negative charged surface: 190.503	Volume: 322
Hydrophobic surface: 540.726	Hydrophilic surface: 56.611

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.