MMsINC Database Search


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MMsINC code: MMs02961348

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O=C(C)c1cc(n(CCC(=O)NC(CC)C)c1C)-c1ccccc1

InChI:

InChI=1/C20H26N2O2/c1-5-14(2)21-20(24)11-12-22-15(3)18(16(4)23)13-19(22)17-9-7-6-8-10-17/h6-10,13-14H,5,11-12H2,1-4H3,(H,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7363 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -3.65363	SlogP: 4.23732	Reactive groups: 0

Topological Properties
Globularity: 0.0470702	Sterimol/B1: 2.89666	Sterimol/B2: 3.22602	Sterimol/B3: 3.89145
Sterimol/B4: 9.43053	Sterimol/L: 15.956

Surface and Volume Properties
Accessible surface: 613.53	Positive charged surface: 375.336	Negative charged surface: 238.194	Volume: 343.125
Hydrophobic surface: 493.492	Hydrophilic surface: 120.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.