MMsINC Database Search


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MMsINC code: MMs02638867

Type: Neutral
Formula: C₁₆H₂₁N₃O₅

SMILES:

O(C)c1cc2c(NC(=O)N(CCC(=O)NC(C)C)C2=O)cc1OC

InChI:

InChI=1/C16H21N3O5/c1-9(2)17-14(20)5-6-19-15(21)10-7-12(23-3)13(24-4)8-11(10)18-16(19)22/h7-9H,5-6H2,1-4H3,(H,17,20)(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6544 kcal/mol

Physical Properties
Molecular Weight: 335.36 g/mol	logS: -2.64158	SlogP: 1.6062	Reactive groups: 0

Topological Properties
Globularity: 0.038631	Sterimol/B1: 3.33724	Sterimol/B2: 3.74851	Sterimol/B3: 4.27413
Sterimol/B4: 6.03919	Sterimol/L: 18.5734

Surface and Volume Properties
Accessible surface: 601.775	Positive charged surface: 449.554	Negative charged surface: 152.221	Volume: 309.375
Hydrophobic surface: 407.667	Hydrophilic surface: 194.108

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.