MMsINC Database Search


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MMsINC code: MMs02961365

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(C)c1cc(n(CCC(=O)NC2CCCC2)c1C)-c1ccccc1

InChI:

InChI=1/C21H26N2O2/c1-15-19(16(2)24)14-20(17-8-4-3-5-9-17)23(15)13-12-21(25)22-18-10-6-7-11-18/h3-5,8-9,14,18H,6-7,10-13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1547 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -3.75336	SlogP: 4.38142	Reactive groups: 0

Topological Properties
Globularity: 0.0481308	Sterimol/B1: 2.03732	Sterimol/B2: 2.63632	Sterimol/B3: 4.44834
Sterimol/B4: 10.0516	Sterimol/L: 17.2405

Surface and Volume Properties
Accessible surface: 618.217	Positive charged surface: 395.339	Negative charged surface: 222.877	Volume: 349.625
Hydrophobic surface: 537.237	Hydrophilic surface: 80.98

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.