MMsINC Database Search


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MMsINC code: MMs03090702

Type: Neutral
Formula: C₁₆H₂₂N₄O₃

SMILES:

O(C(=O)NC)c1cc2c(N(C3N(CCC23C)C(=O)NC)C)cc1

InChI:

InChI=1/C16H22N4O3/c1-16-7-8-20(14(21)17-2)13(16)19(4)12-6-5-10(9-11(12)16)23-15(22)18-3/h5-6,9,13H,7-8H2,1-4H3,(H,17,21)(H,18,22)/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4674 kcal/mol

Physical Properties
Molecular Weight: 318.377 g/mol	logS: -1.89901	SlogP: 1.4835	Reactive groups: 0

Topological Properties
Globularity: 0.190453	Sterimol/B1: 2.33824	Sterimol/B2: 2.55126	Sterimol/B3: 6.77268
Sterimol/B4: 8.02078	Sterimol/L: 15.734

Surface and Volume Properties
Accessible surface: 568.367	Positive charged surface: 456.054	Negative charged surface: 112.313	Volume: 303.75
Hydrophobic surface: 437.173	Hydrophilic surface: 131.194

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.