MMsINC Database Search


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MMsINC code: MMs00422707

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(CC(=O)NCCNC(=O)c1ccc(nc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H21N3O3/c1-13-3-7-16(8-4-13)24-12-17(22)19-9-10-20-18(23)15-6-5-14(2)21-11-15/h3-8,11H,9-10,12H2,1-2H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7261 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.07747	SlogP: 1.62344	Reactive groups: 0

Topological Properties
Globularity: 0.00450863	Sterimol/B1: 2.37853	Sterimol/B2: 2.51225	Sterimol/B3: 3.66874
Sterimol/B4: 4.60531	Sterimol/L: 23.1314

Surface and Volume Properties
Accessible surface: 652.658	Positive charged surface: 426.553	Negative charged surface: 226.105	Volume: 322.125
Hydrophobic surface: 531.543	Hydrophilic surface: 121.115

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.