MMsINC Database Search


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MMsINC code: MMs00341033

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(CC(=O)NCCCNC(=O)c1ccncc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3753 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -2.96585	SlogP: 1.70512	Reactive groups: 0

Topological Properties
Globularity: 0.00482078	Sterimol/B1: 2.37891	Sterimol/B2: 2.51227	Sterimol/B3: 3.61279
Sterimol/B4: 5.31205	Sterimol/L: 23.0476

Surface and Volume Properties
Accessible surface: 650.479	Positive charged surface: 439.326	Negative charged surface: 211.153	Volume: 322.75
Hydrophobic surface: 526.336	Hydrophilic surface: 124.143

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.