MMsINC Database Search


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MMsINC code: MMs02200020

Type: Neutral
Formula: C₁₈H₂₈N₂O₄

SMILES:

O(C(=O)N(NC(=O)C(O)(CC(C)C)CC(C)C)c1ccccc1)C

InChI:

InChI=1/C18H28N2O4/c1-13(2)11-18(23,12-14(3)4)16(21)19-20(17(22)24-5)15-9-7-6-8-10-15/h6-10,13-14,23H,11-12H2,1-5H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.102 kcal/mol

Physical Properties
Molecular Weight: 336.432 g/mol	logS: -4.75859	SlogP: 3.1139	Reactive groups: 0

Topological Properties
Globularity: 0.151458	Sterimol/B1: 2.01362	Sterimol/B2: 3.87319	Sterimol/B3: 4.01012
Sterimol/B4: 10.2733	Sterimol/L: 14.7612

Surface and Volume Properties
Accessible surface: 588.944	Positive charged surface: 411.175	Negative charged surface: 177.769	Volume: 340.25
Hydrophobic surface: 454.993	Hydrophilic surface: 133.951

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.