MMsINC Database Search


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MMsINC code: MMs03078016

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O(C(=O)C1NCCN(C1)C(OC(C)(C)C)=O)Cc1ccccc1

InChI:

InChI=1/C17H24N2O4/c1-17(2,3)23-16(21)19-10-9-18-14(11-19)15(20)22-12-13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3368 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -2.80742	SlogP: 2.2051	Reactive groups: 0

Topological Properties
Globularity: 0.070251	Sterimol/B1: 2.30407	Sterimol/B2: 2.75782	Sterimol/B3: 4.98909
Sterimol/B4: 7.70681	Sterimol/L: 16.4143

Surface and Volume Properties
Accessible surface: 618.353	Positive charged surface: 427.808	Negative charged surface: 190.545	Volume: 318.125
Hydrophobic surface: 483.964	Hydrophilic surface: 134.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.