MMsINC Database Search


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MMsINC code: MMs00140657

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)CCC(=O)Nc1cccnc1

InChI:

InChI=1/C17H18N2O4/c1-22-15-7-5-12(10-16(15)23-2)14(20)6-8-17(21)19-13-4-3-9-18-11-13/h3-5,7,9-11H,6,8H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8465 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -2.29268	SlogP: 2.7004	Reactive groups: 0

Topological Properties
Globularity: 0.0123199	Sterimol/B1: 1.969	Sterimol/B2: 2.54676	Sterimol/B3: 2.83203
Sterimol/B4: 7.5639	Sterimol/L: 18.3001

Surface and Volume Properties
Accessible surface: 593.031	Positive charged surface: 448.296	Negative charged surface: 144.735	Volume: 299.25
Hydrophobic surface: 483.346	Hydrophilic surface: 109.685

Pharmacophoric Properties
Hydrogen bond donors: 1	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.