MMsINC Database Search


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MMsINC code: MMs02083150

Type: Neutral
Formula: C₁₆H₂₀N₄O₃

SMILES:

O(CC)c1ccccc1NC(=O)C(=O)NCCCn1ccnc1

InChI:

InChI=1/C16H20N4O3/c1-2-23-14-7-4-3-6-13(14)19-16(22)15(21)18-8-5-10-20-11-9-17-12-20/h3-4,6-7,9,11-12H,2,5,8,10H2,1H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2555 kcal/mol

Physical Properties
Molecular Weight: 316.361 g/mol	logS: -2.63147	SlogP: 1.6932	Reactive groups: 0

Topological Properties
Globularity: 0.0245596	Sterimol/B1: 1.969	Sterimol/B2: 3.24852	Sterimol/B3: 3.53299
Sterimol/B4: 8.75126	Sterimol/L: 18.7372

Surface and Volume Properties
Accessible surface: 620.35	Positive charged surface: 441.501	Negative charged surface: 178.849	Volume: 307.75
Hydrophobic surface: 456.623	Hydrophilic surface: 163.727

Pharmacophoric Properties
Hydrogen bond donors: 2	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.