MMsINC Database Search


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MMsINC code: MMs02669375

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(C)c1ccc(Nc2nc(ncc2)Nc2ccc(OC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1614 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -4.54214	SlogP: 3.981	Reactive groups: 0

Topological Properties
Globularity: 0.027002	Sterimol/B1: 2.50756	Sterimol/B2: 2.57677	Sterimol/B3: 3.66089
Sterimol/B4: 7.64205	Sterimol/L: 19.1514

Surface and Volume Properties
Accessible surface: 592.218	Positive charged surface: 430.565	Negative charged surface: 161.652	Volume: 312.5
Hydrophobic surface: 510.322	Hydrophilic surface: 81.896

Pharmacophoric Properties
Hydrogen bond donors: 2	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.