MMsINC Database Search


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MMsINC code: MMs03202559

Type: Neutral
Formula: C₁₄H₂₂N₄O₂

SMILES:

O=C1N(CCC(C)C)C(=O)N(c2nc[nH]c12)CC(C)C

InChI:

InChI=1/C14H22N4O2/c1-9(2)5-6-17-13(19)11-12(16-8-15-11)18(14(17)20)7-10(3)4/h8-10H,5-7H2,1-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.50959 kcal/mol

Physical Properties
Molecular Weight: 278.356 g/mol	logS: -3.08449	SlogP: 2.494	Reactive groups: 0

Topological Properties
Globularity: 0.0677088	Sterimol/B1: 2.33334	Sterimol/B2: 4.1431	Sterimol/B3: 4.94946
Sterimol/B4: 5.72893	Sterimol/L: 14.0579

Surface and Volume Properties
Accessible surface: 519.706	Positive charged surface: 384.092	Negative charged surface: 135.614	Volume: 277
Hydrophobic surface: 339.442	Hydrophilic surface: 180.264

Pharmacophoric Properties
Hydrogen bond donors: 2	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.