MMsINC Database Search


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MMsINC code: MMs02382424

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O1c2c(-c3nc(ncc3C1N1CCCCC1)N)cccc2

InChI:

InChI=1/C16H18N4O/c17-16-18-10-12-14(19-16)11-6-2-3-7-13(11)21-15(12)20-8-4-1-5-9-20/h2-3,6-7,10,15H,1,4-5,8-9H2,(H2,17,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0963 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -3.71109	SlogP: 2.6982	Reactive groups: 0

Topological Properties
Globularity: 0.218764	Sterimol/B1: 2.52858	Sterimol/B2: 3.75975	Sterimol/B3: 4.11188
Sterimol/B4: 8.25658	Sterimol/L: 12.883

Surface and Volume Properties
Accessible surface: 488.834	Positive charged surface: 355.99	Negative charged surface: 130.076	Volume: 269.5
Hydrophobic surface: 368.914	Hydrophilic surface: 119.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.