MMsINC Database Search


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MMsINC code: MMs00302216

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(C)c1ccccc1C(=O)Nc1ccc(nc1)NC(=O)CCCC

InChI:

InChI=1/C18H21N3O3/c1-3-4-9-17(22)21-16-11-10-13(12-19-16)20-18(23)14-7-5-6-8-15(14)24-2/h5-8,10-12H,3-4,9H2,1-2H3,(H,20,23)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9404 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.90003	SlogP: 3.4712	Reactive groups: 0

Topological Properties
Globularity: 0.0197089	Sterimol/B1: 2.48178	Sterimol/B2: 4.05884	Sterimol/B3: 4.08968
Sterimol/B4: 5.77683	Sterimol/L: 20.7984

Surface and Volume Properties
Accessible surface: 619.123	Positive charged surface: 449.85	Negative charged surface: 169.274	Volume: 322
Hydrophobic surface: 498.619	Hydrophilic surface: 120.504

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.