MMsINC Database Search


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MMsINC code: MMs03107763

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(C)c1cc(OC)ccc1CNc1ncncc1-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.227 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.43236	SlogP: 3.4343	Reactive groups: 0

Topological Properties
Globularity: 0.204912	Sterimol/B1: 2.7693	Sterimol/B2: 4.86625	Sterimol/B3: 6.74102
Sterimol/B4: 6.77099	Sterimol/L: 15.105

Surface and Volume Properties
Accessible surface: 584.853	Positive charged surface: 453.311	Negative charged surface: 127.604	Volume: 313
Hydrophobic surface: 484.725	Hydrophilic surface: 100.128

Pharmacophoric Properties
Hydrogen bond donors: 1	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.