MMsINC Database Search


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MMsINC code: MMs00039252

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

O=C1N(c2ccccc2)C(=O)N2C1CN(CC2)C(=O)c1n(ccc1)C

InChI:

InChI=1/C18H18N4O3/c1-19-9-5-8-14(19)16(23)20-10-11-21-15(12-20)17(24)22(18(21)25)13-6-3-2-4-7-13/h2-9,15H,10-12H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.605 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -2.22583	SlogP: 1.6775	Reactive groups: 0

Topological Properties
Globularity: 0.0286393	Sterimol/B1: 2.3649	Sterimol/B2: 2.6399	Sterimol/B3: 3.71478
Sterimol/B4: 5.86623	Sterimol/L: 18.0146

Surface and Volume Properties
Accessible surface: 559.918	Positive charged surface: 353.816	Negative charged surface: 206.103	Volume: 310.75
Hydrophobic surface: 446.669	Hydrophilic surface: 113.249

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.