MMsINC Database Search


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MMsINC code: MMs01944304

Type: Neutral
Formula: C₁₆H₂₀N₄O₂

SMILES:

O=C1NC(=O)N(C=2NCN(CC1=2)C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C16H20N4O2/c1-10(2)19-8-13-14(17-9-19)20(16(22)18-15(13)21)12-6-4-11(3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4837 kcal/mol

Physical Properties
Molecular Weight: 300.362 g/mol	logS: -3.14278	SlogP: 1.53392	Reactive groups: 0

Topological Properties
Globularity: 0.0729511	Sterimol/B1: 2.81216	Sterimol/B2: 3.58537	Sterimol/B3: 3.67122
Sterimol/B4: 7.54236	Sterimol/L: 15.5679

Surface and Volume Properties
Accessible surface: 536.7	Positive charged surface: 350.936	Negative charged surface: 185.765	Volume: 285.875
Hydrophobic surface: 358.062	Hydrophilic surface: 178.638

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.