MMsINC Database Search


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MMsINC code: MMs01154746

Type: Neutral
Formula: C₁₅H₂₇N₃O₂

SMILES:

O(CCCN(Cc1n(ccc1)C)C(=O)NC(C)(C)C)C

InChI:

InChI=1/C15H27N3O2/c1-15(2,3)16-14(19)18(10-7-11-20-5)12-13-8-6-9-17(13)4/h6,8-9H,7,10-12H2,1-5H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5912 kcal/mol

Physical Properties
Molecular Weight: 281.4 g/mol	logS: -1.08243	SlogP: 2.9973	Reactive groups: 0

Topological Properties
Globularity: 0.0895545	Sterimol/B1: 2.07486	Sterimol/B2: 3.71315	Sterimol/B3: 4.86097
Sterimol/B4: 8.89216	Sterimol/L: 14.4263

Surface and Volume Properties
Accessible surface: 550.285	Positive charged surface: 411.367	Negative charged surface: 138.917	Volume: 302.125
Hydrophobic surface: 442.612	Hydrophilic surface: 107.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.