MMsINC Database Search


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MMsINC code: MMs02035861

Type: Neutral
Formula: C₁₇H₂₆N₂O₄

SMILES:

O(CCCNC(CC(=O)Nc1ccc(cc1)C(C)C)C(O)=O)C

InChI:

InChI=1/C17H26N2O4/c1-12(2)13-5-7-14(8-6-13)19-16(20)11-15(17(21)22)18-9-4-10-23-3/h5-8,12,15,18H,4,9-11H2,1-3H3,(H,19,20)(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.934 kcal/mol

Physical Properties
Molecular Weight: 322.405 g/mol	logS: -3.08044	SlogP: 2.2179	Reactive groups: 0

Topological Properties
Globularity: 0.0452826	Sterimol/B1: 2.92967	Sterimol/B2: 4.14511	Sterimol/B3: 5.74562
Sterimol/B4: 7.00353	Sterimol/L: 17.6458

Surface and Volume Properties
Accessible surface: 638.462	Positive charged surface: 471.58	Negative charged surface: 166.882	Volume: 325.5
Hydrophobic surface: 460.363	Hydrophilic surface: 178.099

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.