MMsINC Database Search


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MMsINC code: MMs02679130

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O=C1c2ccc(nc2N(C=C1C(=O)NCc1cccnc1)CC)C

InChI:

InChI=1/C18H18N4O2/c1-3-22-11-15(16(23)14-7-6-12(2)21-17(14)22)18(24)20-10-13-5-4-8-19-9-13/h4-9,11H,3,10H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0312 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -2.42425	SlogP: 2.27432	Reactive groups: 1

Topological Properties
Globularity: 0.0421543	Sterimol/B1: 2.15468	Sterimol/B2: 2.6008	Sterimol/B3: 4.64271
Sterimol/B4: 7.94316	Sterimol/L: 16.5555

Surface and Volume Properties
Accessible surface: 592.887	Positive charged surface: 403.06	Negative charged surface: 189.827	Volume: 310.5
Hydrophobic surface: 460.036	Hydrophilic surface: 132.851

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.