MMsINC Database Search


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MMsINC code: MMs03766201

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1ncccn1)CC(C)C

InChI:

InChI=1/C18H18N4O3/c1-11(2)10-22-13-7-4-3-6-12(13)15(23)14(17(22)25)16(24)21-18-19-8-5-9-20-18/h3-9,11,25H,10H2,1-2H3,(H,19,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1616 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -4.24327	SlogP: 2.5436	Reactive groups: 1

Topological Properties
Globularity: 0.0599096	Sterimol/B1: 2.59656	Sterimol/B2: 2.77501	Sterimol/B3: 4.08854
Sterimol/B4: 8.39615	Sterimol/L: 16.143

Surface and Volume Properties
Accessible surface: 570.695	Positive charged surface: 375.009	Negative charged surface: 195.686	Volume: 314.875
Hydrophobic surface: 401.511	Hydrophilic surface: 169.184

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.