MMsINC Database Search


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MMsINC code: MMs00236898

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

O1CCOc2c1cc(NC(=O)C1CCCN(C1)c1ncccn1)cc2

InChI:

InChI=1/C18H20N4O3/c23-17(21-14-4-5-15-16(11-14)25-10-9-24-15)13-3-1-8-22(12-13)18-19-6-2-7-20-18/h2,4-7,11,13H,1,3,8-10,12H2,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4291 kcal/mol

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

Topological Properties
Globularity: 0.0492642	Sterimol/B1: 2.37501	Sterimol/B2: 3.63921	Sterimol/B3: 3.7203
Sterimol/B4: 8.16127	Sterimol/L: 18.3217

Surface and Volume Properties
Accessible surface: 593.072	Positive charged surface: 463.368	Negative charged surface: 129.703	Volume: 316
Hydrophobic surface: 512.454	Hydrophilic surface: 80.618

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