MMsINC Database Search


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MMsINC code: MMs00652656

Type: Neutral
Formula: C₁₇H₂₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NC(CC(C)(C)C)(C)C)C

InChI:

InChI=1/C17H27N5O3/c1-16(2,3)9-17(4,5)19-11(23)8-22-10-18-13-12(22)14(24)21(7)15(25)20(13)6/h10H,8-9H2,1-7H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.359 kcal/mol

Physical Properties
Molecular Weight: 349.435 g/mol	logS: -3.58996	SlogP: 2.1223	Reactive groups: 0

Topological Properties
Globularity: 0.0945674	Sterimol/B1: 2.20148	Sterimol/B2: 4.79746	Sterimol/B3: 4.90384
Sterimol/B4: 6.29768	Sterimol/L: 16.4663

Surface and Volume Properties
Accessible surface: 590.47	Positive charged surface: 447.835	Negative charged surface: 142.636	Volume: 336.5
Hydrophobic surface: 417.099	Hydrophilic surface: 173.371

Pharmacophoric Properties
Hydrogen bond donors: 1	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.