MMsINC Database Search


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MMsINC code: MMs00414797

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

O1CCOc2c1cc(NC(=O)C1CCN(CC1)c1ncccn1)cc2

InChI:

InChI=1/C18H20N4O3/c23-17(21-14-2-3-15-16(12-14)25-11-10-24-15)13-4-8-22(9-5-13)18-19-6-1-7-20-18/h1-3,6-7,12-13H,4-5,8-11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2194 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -3.37178	SlogP: 2.1029	Reactive groups: 0

Topological Properties
Globularity: 0.0191772	Sterimol/B1: 2.83736	Sterimol/B2: 3.2194	Sterimol/B3: 3.47497
Sterimol/B4: 4.94771	Sterimol/L: 20.2232

Surface and Volume Properties
Accessible surface: 592.236	Positive charged surface: 462.571	Negative charged surface: 129.664	Volume: 315.5
Hydrophobic surface: 504.965	Hydrophilic surface: 87.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.