MMsINC Database Search


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MMsINC code: MMs00407882

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O(CC)c1ccc(N2CC(CC2=O)C(=O)Nc2ncccn2)cc1

InChI:

InChI=1/C17H18N4O3/c1-2-24-14-6-4-13(5-7-14)21-11-12(10-15(21)22)16(23)20-17-18-8-3-9-19-17/h3-9,12H,2,10-11H2,1H3,(H,18,19,20,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0313 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -3.14684	SlogP: 1.8669	Reactive groups: 0

Topological Properties
Globularity: 0.0164501	Sterimol/B1: 2.59255	Sterimol/B2: 3.50991	Sterimol/B3: 3.61521
Sterimol/B4: 4.98916	Sterimol/L: 20.5855

Surface and Volume Properties
Accessible surface: 592.187	Positive charged surface: 416.983	Negative charged surface: 175.204	Volume: 305.375
Hydrophobic surface: 451.112	Hydrophilic surface: 141.075

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.