MMsINC Database Search


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MMsINC code: MMs02798648

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C(Nc1ncc(NC(=O)C(C)(C)C)cc1)C1CCCCC1

InChI:

InChI=1/C17H25N3O2/c1-17(2,3)16(22)19-13-9-10-14(18-11-13)20-15(21)12-7-5-4-6-8-12/h9-12H,4-8H2,1-3H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0482 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -3.30937	SlogP: 3.585	Reactive groups: 0

Topological Properties
Globularity: 0.0308983	Sterimol/B1: 2.51065	Sterimol/B2: 3.22014	Sterimol/B3: 4.43242
Sterimol/B4: 4.54373	Sterimol/L: 18.8225

Surface and Volume Properties
Accessible surface: 580.241	Positive charged surface: 426.917	Negative charged surface: 153.325	Volume: 311.75
Hydrophobic surface: 452.821	Hydrophilic surface: 127.42

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.