MMsINC Database Search


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MMsINC code: MMs01282958

Type: Neutral
Formula: C₁₅H₂₁N₃O₃

SMILES:

O1CCN(CC1)c1ccc(NC(=O)CCNC(=O)C)cc1

InChI:

InChI=1/C15H21N3O3/c1-12(19)16-7-6-15(20)17-13-2-4-14(5-3-13)18-8-10-21-11-9-18/h2-5H,6-11H2,1H3,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.948 kcal/mol

Physical Properties
Molecular Weight: 291.351 g/mol	logS: -1.86771	SlogP: 0.9879	Reactive groups: 0

Topological Properties
Globularity: 0.0224654	Sterimol/B1: 3.04547	Sterimol/B2: 3.30221	Sterimol/B3: 3.39332
Sterimol/B4: 4.54327	Sterimol/L: 19.1724

Surface and Volume Properties
Accessible surface: 555.504	Positive charged surface: 411.888	Negative charged surface: 143.617	Volume: 283.875
Hydrophobic surface: 430.496	Hydrophilic surface: 125.008

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.