MMsINC Database Search


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MMsINC code: MMs00220780

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O=C1N(CC(=O)Nc2ccccc2C)C(=Nc2c1cc(N)cc2)C

InChI:

InChI=1/C18H18N4O2/c1-11-5-3-4-6-15(11)21-17(23)10-22-12(2)20-16-8-7-13(19)9-14(16)18(22)24/h3-9H,10,19H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3195 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.9706	SlogP: 2.72162	Reactive groups: 0

Topological Properties
Globularity: 0.0690344	Sterimol/B1: 2.97196	Sterimol/B2: 4.21384	Sterimol/B3: 4.26242
Sterimol/B4: 6.04207	Sterimol/L: 16.682

Surface and Volume Properties
Accessible surface: 571.686	Positive charged surface: 352.511	Negative charged surface: 219.174	Volume: 308.875
Hydrophobic surface: 433.908	Hydrophilic surface: 137.778

Pharmacophoric Properties
Hydrogen bond donors: 2	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.