MMsINC Database Search


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MMsINC code: MMs02654319

Type: Neutral
Formula: C₁₆H₂₂N₄O

SMILES:

O=C(NC1CCCCC1)c1n(nc(c1)-c1n(ccc1)C)C

InChI:

InChI=1/C16H22N4O/c1-19-10-6-9-14(19)13-11-15(20(2)18-13)16(21)17-12-7-4-3-5-8-12/h6,9-12H,3-5,7-8H2,1-2H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3685 kcal/mol

Physical Properties
Molecular Weight: 286.379 g/mol	logS: -2.18633	SlogP: 3.2065	Reactive groups: 0

Topological Properties
Globularity: 0.0477414	Sterimol/B1: 2.41223	Sterimol/B2: 3.48289	Sterimol/B3: 3.80582
Sterimol/B4: 8.30191	Sterimol/L: 16.8041

Surface and Volume Properties
Accessible surface: 552.422	Positive charged surface: 406.556	Negative charged surface: 145.866	Volume: 290.5
Hydrophobic surface: 474.812	Hydrophilic surface: 77.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.