MMsINC Database Search


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MMsINC code: MMs03471878

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C(C)c1ccc(NC(=O)C2CCN(CC2)c2ncccn2)cc1

InChI:

InChI=1/C18H20N4O2/c1-13(23)14-3-5-16(6-4-14)21-17(24)15-7-11-22(12-8-15)18-19-9-2-10-20-18/h2-6,9-10,15H,7-8,11-12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5311 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -3.43445	SlogP: 2.5343	Reactive groups: 0

Topological Properties
Globularity: 0.0367719	Sterimol/B1: 2.99492	Sterimol/B2: 3.18542	Sterimol/B3: 3.46554
Sterimol/B4: 4.06502	Sterimol/L: 20.5102

Surface and Volume Properties
Accessible surface: 585.657	Positive charged surface: 416.018	Negative charged surface: 169.639	Volume: 312.75
Hydrophobic surface: 478.049	Hydrophilic surface: 107.608

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.