MMsINC Database Search


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MMsINC code: MMs01559629

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O1c2cc(ccc2OC1)CC\C(=N/Nc1[nH]c2c(n1)cccc2)\C

InChI:

InChI=1/C18H18N4O2/c1-12(6-7-13-8-9-16-17(10-13)24-11-23-16)21-22-18-19-14-4-2-3-5-15(14)20-18/h2-5,8-10H,6-7,11H2,1H3,(H2,19,20,22)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9356 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -4.233	SlogP: 3.71217	Reactive groups: 0

Topological Properties
Globularity: 0.0140395	Sterimol/B1: 2.01717	Sterimol/B2: 2.81911	Sterimol/B3: 3.06435
Sterimol/B4: 7.46525	Sterimol/L: 20.4063

Surface and Volume Properties
Accessible surface: 600.433	Positive charged surface: 379.478	Negative charged surface: 220.955	Volume: 309.125
Hydrophobic surface: 458.541	Hydrophilic surface: 141.892

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.