MMsINC Database Search


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MMsINC code: MMs02083299

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C(Nc1ccc(N(C)C)cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H18N4O2/c1-20(2)14-7-5-13(6-8-14)19-16(22)15(21)18-11-12-4-3-9-17-10-12/h3-10H,11H2,1-2H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8587 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -2.19671	SlogP: 1.6689	Reactive groups: 0

Topological Properties
Globularity: 0.0323255	Sterimol/B1: 2.11373	Sterimol/B2: 3.43292	Sterimol/B3: 4.01611
Sterimol/B4: 6.37711	Sterimol/L: 18.4133

Surface and Volume Properties
Accessible surface: 569.193	Positive charged surface: 414.988	Negative charged surface: 154.205	Volume: 291.625
Hydrophobic surface: 451.875	Hydrophilic surface: 117.318

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.