MMsINC Database Search


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MMsINC code: MMs00833974

Type: Neutral
Formula: C₁₆H₂₀N₄O

SMILES:

O1CCN(CC1)c1nc(nc(c1)C)NCc1ccccc1

InChI:

InChI=1/C16H20N4O/c1-13-11-15(20-7-9-21-10-8-20)19-16(18-13)17-12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7855 kcal/mol

Physical Properties
Molecular Weight: 284.363 g/mol	logS: -3.29738	SlogP: 2.50012	Reactive groups: 0

Topological Properties
Globularity: 0.0630781	Sterimol/B1: 1.969	Sterimol/B2: 3.39406	Sterimol/B3: 3.91869
Sterimol/B4: 9.34486	Sterimol/L: 16.0634

Surface and Volume Properties
Accessible surface: 557.656	Positive charged surface: 415.774	Negative charged surface: 141.881	Volume: 285.5
Hydrophobic surface: 485.134	Hydrophilic surface: 72.522

Pharmacophoric Properties
Hydrogen bond donors: 1	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.