MMsINC Database Search


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MMsINC code: MMs00281614

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C(NC1CC(NC(C1)(C)C)(C)C)C(=O)Nc1ccccc1

InChI:

InChI=1/C17H25N3O2/c1-16(2)10-13(11-17(3,4)20-16)19-15(22)14(21)18-12-8-6-5-7-9-12/h5-9,13,20H,10-11H2,1-4H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6795 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -3.3877	SlogP: 2.0505	Reactive groups: 0

Topological Properties
Globularity: 0.0852575	Sterimol/B1: 2.07866	Sterimol/B2: 3.46648	Sterimol/B3: 5.49616
Sterimol/B4: 5.99151	Sterimol/L: 16.9662

Surface and Volume Properties
Accessible surface: 570.137	Positive charged surface: 372.68	Negative charged surface: 197.457	Volume: 308.625
Hydrophobic surface: 407.956	Hydrophilic surface: 162.181

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00281615
ASINEX-ZINC02943325