MMsINC Database Search


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MMsINC code: MMs01250944

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

O(C(=O)c1c2nc3c(nc2n(CC=C)c1NC(=O)C)cccc3)CC

InChI:

InChI=1/C18H18N4O3/c1-4-10-22-16(19-11(3)23)14(18(24)25-5-2)15-17(22)21-13-9-7-6-8-12(13)20-15/h4,6-9H,1,5,10H2,2-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.557 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -4.27229	SlogP: 3.172	Reactive groups: 0

Topological Properties
Globularity: 0.126255	Sterimol/B1: 2.3928	Sterimol/B2: 2.89073	Sterimol/B3: 5.73683
Sterimol/B4: 10.6002	Sterimol/L: 14.9293

Surface and Volume Properties
Accessible surface: 610.507	Positive charged surface: 377.73	Negative charged surface: 232.778	Volume: 320.625
Hydrophobic surface: 432.664	Hydrophilic surface: 177.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.