MMsINC Database Search


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MMsINC code: MMs00597912

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

O=C(c1c(cc(cc1C)C)C)c1ccc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C22H25NO2/c1-15-13-16(2)20(17(3)14-15)21(24)18-7-9-19(10-8-18)22(25)23-11-5-4-6-12-23/h7-10,13-14H,4-6,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.41 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -5.67374	SlogP: 4.46896	Reactive groups: 0

Topological Properties
Globularity: 0.0851404	Sterimol/B1: 2.12218	Sterimol/B2: 4.29817	Sterimol/B3: 5.11379
Sterimol/B4: 6.17051	Sterimol/L: 17.8186

Surface and Volume Properties
Accessible surface: 610.488	Positive charged surface: 395.936	Negative charged surface: 214.551	Volume: 346.875
Hydrophobic surface: 553.435	Hydrophilic surface: 57.053

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.