MMsINC Database Search


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MMsINC code: MMs03181015

Type: Neutral
Formula: C₁₆H₂₀N₄O₂

SMILES:

O(NC(=O)c1ncn(c1N)C1CCCC1)Cc1ccccc1

InChI:

InChI=1/C16H20N4O2/c17-15-14(18-11-20(15)13-8-4-5-9-13)16(21)19-22-10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10,17H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8262 kcal/mol

Physical Properties
Molecular Weight: 300.362 g/mol	logS: -3.19268	SlogP: 2.8039	Reactive groups: 0

Topological Properties
Globularity: 0.0448827	Sterimol/B1: 3.60519	Sterimol/B2: 3.67874	Sterimol/B3: 3.88519
Sterimol/B4: 3.97663	Sterimol/L: 19.051

Surface and Volume Properties
Accessible surface: 579.841	Positive charged surface: 376.96	Negative charged surface: 202.88	Volume: 294.375
Hydrophobic surface: 451.507	Hydrophilic surface: 128.334

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.