MMsINC Database Search


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MMsINC code: MMs02523840

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

o1nc(cc1C(C)C)C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1

InChI:

InChI=1/C18H20N4O3/c1-11(2)15-10-14(20-25-15)17(23)19-16-12(3)21(4)22(18(16)24)13-8-6-5-7-9-13/h5-11H,1-4H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.09 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -3.50364	SlogP: 2.6529	Reactive groups: 0

Topological Properties
Globularity: 0.0304332	Sterimol/B1: 2.10314	Sterimol/B2: 2.89084	Sterimol/B3: 3.43214
Sterimol/B4: 8.56672	Sterimol/L: 18.4302

Surface and Volume Properties
Accessible surface: 616.346	Positive charged surface: 377.426	Negative charged surface: 238.92	Volume: 325
Hydrophobic surface: 473.125	Hydrophilic surface: 143.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.