MMsINC Database Search


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MMsINC code: MMs00473162

Type: Neutral
Formula: C₂₀H₂₈N₂O₃

SMILES:

O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NC1CCCC1)cccc2

InChI:

InChI=1/C20H28N2O3/c1-20(2,3)25-19(24)22-13-15-9-5-4-8-14(15)12-17(22)18(23)21-16-10-6-7-11-16/h4-5,8-9,16-17H,6-7,10-13H2,1-3H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3053 kcal/mol

Physical Properties
Molecular Weight: 344.455 g/mol	logS: -3.79583	SlogP: 3.67357	Reactive groups: 0

Topological Properties
Globularity: 0.106868	Sterimol/B1: 2.01571	Sterimol/B2: 3.73674	Sterimol/B3: 5.38678
Sterimol/B4: 8.23784	Sterimol/L: 15.7555

Surface and Volume Properties
Accessible surface: 618.194	Positive charged surface: 431.506	Negative charged surface: 186.688	Volume: 349.125
Hydrophobic surface: 528.252	Hydrophilic surface: 89.942

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.